2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 123827
• 分子式: C14H15NO
• 平均质量: 213.275
• 单一同位素质量: 213.11536411
• SMILES: n1(c(c(c(c1C)C)C=O)C)c1ccccc1
• Canonical SMILES: O=Cc1c(C)n(c(c1C)C)c1ccccc1
• InChI: InChI=1S/C14H15NO/c1-10-11(2)15(12(3)14(10)9-16)13-7-5-4-6-8-13/h4-9H,1-3H3
• InChIKey: BUASEJQXPUHOLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 2,4,5-trimethyl-1-phenylpyrrole-3-carbaldehyde
• 别名: 2,4,5-trimethyl-1-phenyl-1H-pyrrole-3-carbaldehyde

登记号

• PubChem SID: 162218180
• PubChem CID: 30030220

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.7335
• LogD (pH = 7.4): 2.7335
• Log P: 2.7335
• 摩尔折射率: 77.735 cm^3
• 极化性: 25.534122 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