1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 124545
• 分子式: C14H14ClNO
• 平均质量: 247.72006
• 单一同位素质量: 247.07639175
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccc(cc1)Cl
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C14H14ClNO/c1-9-10(2)16(11(3)14(9)8-17)13-6-4-12(15)5-7-13/h4-8H,1-3H3
• InChIKey: WEKPKHKLXOSQLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-(4-chlorophenyl)-2,4,5-trimethylpyrrole-3-carbaldehyde
• 别名: 1-(4-chlorophenyl)-2,4,5-trimethyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218898
• PubChem CID: 30030286

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.2515
• LogD (pH = 7.4): 3.2515
• Log P: 3.2515
• 摩尔折射率: 82.5398 cm^3
• 极化性: 27.347288 Å^3
• 极化表面积: 22.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true