1-Cyano-2,3,7-triaza-bicyclo[3.3.0]oct-2-ene

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯并吡唑类
• 英文名称: 1-Cyano-2,3,7-triaza-bicyclo[3.3.0]oct-2-ene
• 英文别名: 3a,4,5,6-tetrahydro-3H-pyrrolo[3,4-c]pyrazole-6a-carbonitrile
• 化学式: C₆H₈N₄
• 分子量: 136.156
• InChiKey: QHGMOEAFLAPJQX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.6
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.83
• 拓扑面积：
  60.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  3-azido-propene 、 丙烯腈 以91%的产率得到1-Cyano-2,3,7-triaza-bicyclo[3.3.0]oct-2-ene
  参考文献：
  名称：

  One pot multiple-steps reactions of allyl azide and alkenes carrying electron-withdrawing groups

  摘要：

  The reaction of acrylate or acrylonitrile with alkyl or phenyl azide was studied by L'abbe et. al..1 Therein, product (2a) from Michael addition of DELTA2-1,2,3-triazoline 1 to acrylate, or products (5a, 5b and 5c) involving isomerization of triazoline to diazoacetate followed by intermolecular [3+2] cycloaddition of diazoacetate and another molecule of acrylate or acrylonitrile (1-->3-->4-->5) were obtained.

  DOI：

  10.1016/s0040-4039(00)60613-5