ethyl 4,5-dimethyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate | 1338469-41-2

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: ethyl 4,5-dimethyl-2-nitro-2,4-cyclohexadien-1-ylcarboxylate
• 英文别名: ethyl 4,5-dimethyl-2-nitrocyclohexa-2,4-diene-1-carboxylate
• CAS: 1338469-41-2
• 化学式: C₁₁H₁₅NO₄
• 分子量: 225.244
• InChiKey: YYIMVCSQXZBIAT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  16
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.55
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  ethyl 6-bromo-3,4-dimethyl-6-nitro-3-cyclohexen-1-ylcarboxylate 在 三乙胺 作用下， 以 苯 为溶剂， 反应 20.0h， 以62%的产率得到ethyl 4,5-dimethyl-2-nitrophenylcarboxylate
  参考文献：
  名称：

  Synthesis and structure of nitrocyclohexenylcarboxylates

  摘要：

  The diene condensation of 3-nitro-and 3-bromo-3-nitroacrylates with 2,3-dimethyl-1,3-butadiene and isoprene obtained under the reaction condition from 3-methyl-3-thiolene-1,1-dioxide was investigated. The formed 6-nitro-3-cyclohexenylcarboxylates were subjected to the intramolecular transformation (dehydration and dehydrohalogenation) to give the corresponding nitrocyclohexadienyl-and arylcarboxylates. The structure of the obtained compounds was established from the IR, H-1 NMR spectra and independent synthesis. DOI: 10.1134/S1070363211090180

  DOI：

  10.1134/s1070363211090180