1-ethyl-3-nitromethylene-indol-2-one | 1258871-05-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 1-ethyl-3-nitromethylene-indol-2-one
• CAS: 1258871-05-4
• 化学式: C₁₁H₁₀N₂O₃
• 分子量: 218.212
• InChiKey: VVHQNPFFHDZTGM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.67
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.18
• 拓扑面积：
  63.45
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  1-ethyl-3-nitromethylene-indol-2-one 在 乙酸酐 、 铁粉 、 溶剂黄146 作用下， 反应 4.5h， 生成 (E)-3-aminomethylene-1-ethyl-indol-2-one 、 (Z)-3-aminomethylene-1-ethyl-indol-2-one
  参考文献：
  名称：

  Synthesis and novel crystal structure of(E,Z) 3- aminomethylene-1-ethyl -indol-2-one

  摘要：

  The title compounds, (E,Z)3-aminomethylene-1-ethyl-indol-2-one, were synthesized firstly by the reduction of 3-nitromethylene-1-ethyl-indol-2-one. The crystal structure was determined from single-crystal X-ray diffraction data. It crystallizes in the monoclinic space group, P2(t)/c, with unit cell dimensions a = 8.7193 (5) angstrom, b = 9.2507 (5) angstrom, and c = 23.6462 (15) angstrom. It was found that the novel crystal was consisted with centrosymmetric tetramer units, and the tetramer units were built up by the molecules linking as ABAB in a cycle, governed by intermolecular hydrogen bonds.

  DOI：

  10.1515/hc.2010.16.1.25
• 作为产物：
  描述：

  靛红 在 potassium carbonate 、 1,8-二氮杂双环[5.4.0]十一碳-7-烯 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 1-ethyl-3-nitromethylene-indol-2-one
  参考文献：
  名称：

  Synthesis and novel crystal structure of(E,Z) 3- aminomethylene-1-ethyl -indol-2-one

  摘要：

  The title compounds, (E,Z)3-aminomethylene-1-ethyl-indol-2-one, were synthesized firstly by the reduction of 3-nitromethylene-1-ethyl-indol-2-one. The crystal structure was determined from single-crystal X-ray diffraction data. It crystallizes in the monoclinic space group, P2(t)/c, with unit cell dimensions a = 8.7193 (5) angstrom, b = 9.2507 (5) angstrom, and c = 23.6462 (15) angstrom. It was found that the novel crystal was consisted with centrosymmetric tetramer units, and the tetramer units were built up by the molecules linking as ABAB in a cycle, governed by intermolecular hydrogen bonds.

  DOI：

  10.1515/hc.2010.16.1.25