(Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide
• 化学式: C₁₄H₁₀N₄O₂
• 分子量: 266.259
• InChiKey: FNBDPHZLHPSQEP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.17
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.45
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  copper(II) choride dihydrate 、 (Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide 以 乙醇 为溶剂， 反应 4.0h， 以88%的产率得到Cu((Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide)Cl₂(H₂O)
  参考文献：
  名称：

  Synthesis, characterization, DFT and biological studies of (Z)-N′-(2-oxoindolin-3-ylidene)picolinohydrazide and its Co(II), Ni(II) and Cu(II) complexes

  摘要：

  The picolinohydrazide derivative: (Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide (H2IPH) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and investigated by using the modern spectroscopic and physicochemical techniques viz. IR, H-1 NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation study revealed that the ligand acts as monobasic tri- and tetradentate in Co(II) and Ni(II) complex, respectively and as neutral tridentate in Cu(II) complex. On the basis of magnetic moment and spectral studies, a six coordinated octahedral geometry is assigned for all complexes. The molecular modeling are drawn and showed the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all the title compounds and also NLO for the ligand is shown. The energy gap between the HOMO and LUMO for Ni(II) complex is (-7 eV) which indicates that these compound is a promising structure for photovoltaic devices such as solar cells. A comparison of the experimental and theoretical spectra can be very useful in making correct assignments and understanding the basic chemical shift. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The in vitro antibacterial studies of these complexes screened against pathogenic bacteria proved them as growth inhibiting agents. Antitumor activity, carried out in vitro on human mammary gland (breast) MCF7, have shown that the Co(II) complex exhibited potent activity followed by the ligand, Cu(II) and Ni(II) complexes. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.086
• 作为产物：
  描述：

  2-吡啶甲酰肼 、 靛红 以 乙醇 为溶剂， 反应 4.0h， 以90%的产率得到(Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide
  参考文献：
  名称：

  Synthesis, characterization, DFT and biological studies of (Z)-N′-(2-oxoindolin-3-ylidene)picolinohydrazide and its Co(II), Ni(II) and Cu(II) complexes

  摘要：

  The picolinohydrazide derivative: (Z)-N'-(2-oxoindolin-3-ylidene)picolinohydrazide (H2IPH) and its Co(II), Ni(II) and Cu(II) complexes have been synthesized and investigated by using the modern spectroscopic and physicochemical techniques viz. IR, H-1 NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation study revealed that the ligand acts as monobasic tri- and tetradentate in Co(II) and Ni(II) complex, respectively and as neutral tridentate in Cu(II) complex. On the basis of magnetic moment and spectral studies, a six coordinated octahedral geometry is assigned for all complexes. The molecular modeling are drawn and showed the bond length, bond angle, chemical reactivity, energy components (kcal/mol) and binding energy (kcal/mol) for all the title compounds and also NLO for the ligand is shown. The energy gap between the HOMO and LUMO for Ni(II) complex is (-7 eV) which indicates that these compound is a promising structure for photovoltaic devices such as solar cells. A comparison of the experimental and theoretical spectra can be very useful in making correct assignments and understanding the basic chemical shift. The thermal behavior and the kinetic parameters of degradation were determined using Coats-Redfern and Horowitz-Metzger methods. The in vitro antibacterial studies of these complexes screened against pathogenic bacteria proved them as growth inhibiting agents. Antitumor activity, carried out in vitro on human mammary gland (breast) MCF7, have shown that the Co(II) complex exhibited potent activity followed by the ligand, Cu(II) and Ni(II) complexes. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2013.12.086

文献信息

• Synthesis, characterization, DFT and biological studies of isatinpicolinohydrazone and its Zn(II), Cd(II) and Hg(II) complexes
  作者：O.A. El-Gammal、T.H. Rakha、H.M. Metwally、G.M. Abu El-Reash

  DOI：10.1016/j.saa.2014.02.008

  日期：2014.6

  Isatinpicolinohydrazone (H2IPH) and its Zn(II), Cd(II) and Hg(II) complexes have been synthesized and investigated using physicochemical techniques viz. IR, (1)H NMR, (13)C NMR, UV-Vis spectrometric methods and magnetic moment measurements. The investigation revealed that H2IPH acts as binegative tetradentate in Zn(II), neutral tridentate in Cd(II) and as neutral bidentate towards Hg(II) complex. Octahedral

  已使用物理化学技术合成并研究了异薄荷油酰hydr（H2IPH）及其Zn（II），Cd（II）和Hg（II）配合物。IR，（1）H NMR，（13）C NMR，UV-Vis光谱法和磁矩测量。研究表明，H2IPH在Zn（II）中为二齿四齿，在Cd（II）中为中性三齿，对Hg（II）络合物为中性双齿。建议对所有复合物使用八面体几何形状。通过DFT评估了所有标题化合物的键长，键角，化学反应性，能级份（kcal / mol），结合能（kcal / mol）和偶极矩（Debyes），并显示了配体的MEP。计算了H2IPH的理论红外强度以及配体及其配合物的理论电子光谱。使用Coats-Redfern和Horowitz-Metzger方法确定降解的​​热行为和动力学参数。复合物的体外抗菌研究证明它们是生长抑制剂。已筛选出化合物的DDPH抗氧化剂。在人乳腺（乳腺）MCF7上进行的体外抗肿瘤活性表明，Hg（I
• Synthetic and Spectroscopic Investigations of bis(cyclopentadienyl)Titanium(IV)/Zirconium(IV) Derivatives with Isatin Hydrazones
  作者：Akhilesh Kumar Srivastava、Om Prakash Pandey、Soumitra Kumar Sengupta

  DOI：10.1080/00945710009351842

  日期：2000.9