5-methyl-1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 123814
• 分子式: C11H10N2O
• 平均质量: 186.2099
• 单一同位素质量: 186.07931295
• SMILES: n1(c(ccc1C)C=O)c1ccncc1
• Canonical SMILES: O=Cc1ccc(n1c1ccncc1)C
• InChI: InChI=1S/C11H10N2O/c1-9-2-3-11(8-14)13(9)10-4-6-12-7-5-10/h2-8H,1H3
• InChIKey: LXIMSMUEHXONBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 5-methyl-1-(pyridin-4-yl)pyrrole-2-carbaldehyde
• 别名: 5-methyl-1-(pyridin-4-yl)-1H-pyrrole-2-carbaldehyde

登记号

• PubChem SID: 162218167
• PubChem CID: 17620996

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.3433253
• LogD (pH = 7.4): 0.118563324
• Log P: 0.7041
• 摩尔折射率: 65.2647 cm^3
• 极化性: 21.073862 Å^3
• 极化表面积: 34.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true