2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone
• 英文别名: (6Z)-2-hydroxy-6-[(4-hydroxyanilino)methylidene]cyclohexa-2,4-dien-1-one
• 化学式: C₁₃H₁₁NO₃
• 分子量: 229.235
• InChiKey: JHQWOYISUDZYLM-HJWRWDBZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  17
• 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：
  69.6
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  2,3-二羟基苯甲醛 、 对氨基苯酚 以85%的产率得到2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone
  参考文献：
  名称：

  3-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone and 2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone

  摘要：

  The title compounds, both C13H11NO3, exist as the keto-amine tautomers, and the formal hydroxyl H atoms, which display strong intramolecular hydrogen bonds, are located on the N atoms. This is a verification of the preference for the keto-amine tautomeric form in the solid state. The 2-hydroxy isomer has two independent molecules, with the molecules linked by intramolecular N-H...O and O-H...O and intermolecular O-H...O hydrogen bonds into three-dimensional networks.

  DOI：

  10.1107/s0108270104010832

文献信息

• 3-Hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone and 2-hydroxy-6-[(4-hydroxyphenylamino)methylene]cyclohexa-2,4-dienone
  作者：Başak Koşar、Orhan Büyükgüngör、Çiğdem Albayrak、Mustafa Odabaşoğlu

  DOI：10.1107/s0108270104010832

  日期：2004.6.15

  The title compounds, both C13H11NO3, exist as the keto-amine tautomers, and the formal hydroxyl H atoms, which display strong intramolecular hydrogen bonds, are located on the N atoms. This is a verification of the preference for the keto-amine tautomeric form in the solid state. The 2-hydroxy isomer has two independent molecules, with the molecules linked by intramolecular N-H...O and O-H...O and intermolecular O-H...O hydrogen bonds into three-dimensional networks.