N-hydroxy-6-iminocyclohexa-2,4-dien-1-imine oxide | 191484-50-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: N-hydroxy-6-iminocyclohexa-2,4-dien-1-imine oxide
• CAS: 191484-50-1
• 化学式: C₆H₆N₂O₂
• 分子量: 138.126
• InChiKey: KANNYFHTKOYFOD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  72.8
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-硝基苯胺 反应 1.0h， 生成 N-hydroxy-6-iminocyclohexa-2,4-dien-1-imine oxide
  参考文献：
  名称：

  Photo-induced intramolecular hydrogen transfer in ortho-nitroaniline: A matrix-isolation infrared spectroscopic and quantum-chemical study

  摘要：

  The photo-induced intramolecular hydrogen transfer in ortho-nitroaniline (ortho-NA) was investigated by matrix isolation infrared spectroscopy and quantum chemical calculations. Under UV irradiation of ortho-NA in solid argon, the hydrogen atom transferred isomer was formed. It was found that the isomer is stable and not rearranged to its nitro form upon diffusion annealing at 30 K. The infrared spectra and vibrational frequency assignments of the newly observed isomer were reported, which were supported by quantum chemical calculations. (C) 2012 Elsevier B.V. All rights reserved.

  DOI：

  10.1016/j.molstruc.2012.11.061