6-nitrobenzo[a]pyrrole | 131189-23-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡啶类
• 英文名称: 6-nitrobenzo[a]pyrrole
• 英文别名: 6-nitroindolizine
• CAS: 131189-23-6
• 化学式: C₈H₆N₂O₂
• 分子量: 162.148
• InChiKey: NDTJVPKTPIVOCZ-UHFFFAOYSA-N

物化性质

• 密度：
  1.34±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  12
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  50.2
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N,N-dimethylvinylamine 、 6-nitrobenzo[a]pyrrole 生成
  参考文献：
  名称：

  Mechanism of cycloaddition to indolizines

  摘要：

  The peculiarities of [8 + 2] cycloaddition reactions of indolizines with dienophiles are reviewed. Quantum chemical SINDO1, AM1 and ab initio calculations of transition states were performed for [8 + 2] cyclo-addition reactions of indolizine and 6-nitroindolizine with a series of alkenes with donor and acceptor groups. The calculations predict a dipolar cycloaddition mechanism (electrophilic addition and ring closure) for reactions of indolizine and 6-nitroindolizine with nitroethylene. For the reaction of 6-nitroindolizine with N,N-dimethylaminoethylene, the predicted mechanism corresponds to a previously unknown 'inverse' dipolar cycloaddition (nucleophilic addition and ring closure). (C) 1998 John Wiley & Sons, Ltd.

  DOI：

  10.1002/(sici)1099-1395(199803)11:3<201::aid-poc980>3.0.co;2-w