1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 308967
• 分子式: C8H11NO
• 平均质量: 137.17904
• 单一同位素质量: 137.08406398
• SMILES: n1(c(ccc1C)C=O)CC
• Canonical SMILES: O=Cc1ccc(n1CC)C
• InChI: InChI=1S/C8H11NO/c1-3-9-7(2)4-5-8(9)6-10/h4-6H,3H2,1-2H3
• InChIKey: DSOIXNQTUQYWRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 1-ethyl-5-methylpyrrole-2-carbaldehyde
• 别名: 1-ethyl-5-methyl-1H-pyrrole-2-carbaldehyde

登记号

• CAS号: 39741-43-0
• MDL号: MFCD12827513

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 1.4656787
• LogD (pH = 7.4): 1.4656787
• Log P: 1.4656787
• 摩尔折射率: 42.0733 cm^3
• 极化性: 15.2969885 Å^3
• 极化表面积: 22.0 Å^2