2-chloro-N-(3-nitrophenyl)nicotinamide | 57841-80-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-chloro-N-(3-nitrophenyl)nicotinamide
• 英文别名: 2-chloro-N-(3-nitrophenyl)pyridine-3-carboxamide
• CAS: 57841-80-2
• 化学式: C₁₂H₈ClN₃O₃
• mdl: MFCD03363777
• 分子量: 277.667
• InChiKey: YBTAUWPSUBLACT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  87.8
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2-氯烟酰氯 、 间硝基苯胺 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 8.0h， 生成 2-chloro-N-(3-nitrophenyl)nicotinamide
  参考文献：
  名称：

  Supramolecular structures of three isomeric 2-chloro-N-(nitrophenyl)nicotinamides

  摘要：

  Molecules of 2-chloro-N-(2-nitrophenyl) nicotinamide, C12H8ClN3O3, are linked by two C-H center dot center dot center dot O hydrogen bonds into a chain of edge-fused R(2)(2)2(14) and R-4(4)(24) rings. In 2-chloro-N-(3-nitrophenyl) nicotinamide monohydrate, C12H8ClN3O3 center dot H2O, the molecules are linked by a combination of N-H center dot center dot center dot O, O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds into a chain of edge-fused rings containing two distinct types of R-4(4)(16) ring. In 2-chloro-N-(4-nitrophenyl)nicotinamide, C12H8ClN3O3, which crystallizes with Z' = 2 in space group P2(1)/n, the molecules are linked by two N-H center dot center dot center dot N hydrogen bonds into simple C-2(2)(12) chains.

  DOI：

  10.1107/s0108270105003586

文献信息

• Supramolecular structures of three isomeric 2-chloro-<i>N</i>-(nitrophenyl)nicotinamides
  作者：Marcus V. N. de Souza、Thatyana R. A. Vasconcelos、Solange M. S. V. Wardell、James L. Wardell、John N. Low、Christopher Glidewell

  DOI：10.1107/s0108270105003586

  日期：2005.4.15

  Molecules of 2-chloro-N-(2-nitrophenyl) nicotinamide, C12H8ClN3O3, are linked by two C-H center dot center dot center dot O hydrogen bonds into a chain of edge-fused R(2)(2)2(14) and R-4(4)(24) rings. In 2-chloro-N-(3-nitrophenyl) nicotinamide monohydrate, C12H8ClN3O3 center dot H2O, the molecules are linked by a combination of N-H center dot center dot center dot O, O-H center dot center dot center dot O and O-H center dot center dot center dot N hydrogen bonds into a chain of edge-fused rings containing two distinct types of R-4(4)(16) ring. In 2-chloro-N-(4-nitrophenyl)nicotinamide, C12H8ClN3O3, which crystallizes with Z' = 2 in space group P2(1)/n, the molecules are linked by two N-H center dot center dot center dot N hydrogen bonds into simple C-2(2)(12) chains.