(2E)-4,4'-dimethyl-3,3'-dinitro-2,2'-azobipyridine | 795306-06-8

• 分子结构分类: 有机化合物 - 有机1,3-偶极化合物 - 烯丙基型1,3-偶极有机化合物
• 英文名称: (2E)-4,4'-dimethyl-3,3'-dinitro-2,2'-azobipyridine
• CAS: 795306-06-8
• 化学式: C₁₂H₁₀N₆O₄
• 分子量: 302.249
• InChiKey: FBPWQLNOXMQOHQ-FOCLMDBBSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.33
• 重原子数：
  22.0
• 可旋转键数：
  4.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  136.78
• 氢给体数：
  0.0
• 氢受体数：
  8.0

反应信息

• 作为产物：
  描述：

  4,4′-dimethyl-3,3′-dinitro-2,2′-hydrazobipyridine 在 硝酸 作用下， 以74.2%的产率得到(2E)-4,4'-dimethyl-3,3'-dinitro-2,2'-azobipyridine
  参考文献：
  名称：

  Conformation of azo-bridge in 3,3′-dinitro-2,2′-azobipyridine and its 4,4′(or 5,5′ or 6,6′)-dimethyl-derivatives: Vibrational studies and DFT quantum chemical calculations

  摘要：

  Syntheses of 3,3'-dinitro-2,2'-azobipyridine and 4,4' (or 5,5' or 6,6')-dimethyl-3,3'-dinitro-2,2'-azobipyridine have been described. Molecular structures of these compounds have been determined and compared, to the basic compound, azobipyridine, reported by us earlier. The conformation of the azo-bond and other structural data are discussed in terms of substitution place of methyl chromophore. Fourier transform IR and Raman spectra of these compounds have been measured and analysed. The 6-311G (2d,2p) basis set with the B3LYP functional have been used to discuss the space conformation and dynamics of the studied compounds. (C) 2014 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.saa.2014.02.050