1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 311567
• 分子式: C14H14N2O4
• 平均质量: 274.27196
• 单一同位素质量: 274.09535694
• SMILES: n1(c2cc([N+](=O)[O-])ccc2OC)c(cc(c1C)C=O)C
• Canonical SMILES: COc1ccc(cc1n1c(C)cc(c1C)C=O)[N+](=O)[O-]
• InChI: InChI=1S/C14H14N2O4/c1-9-6-11(8-17)10(2)15(9)13-7-12(16(18)19)4-5-14(13)20-3/h4-8H,1-3H3
• InChIKey: FRCRPBBVLZJKGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-(2-methoxy-5-nitrophenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-(2-methoxy-5-nitrophenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• CAS号: 590395-50-9
• MDL号: MFCD02629484

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8287024
• LogD (pH = 7.4): 2.8287024
• Log P: 2.8287024
• 摩尔折射率: 85.4775 cm^3
• 极化性: 28.134094 Å^3
• 极化表面积: 74.37 Å^2