4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzonitrile

• ChemBase编号: 123485
• 分子式: C14H12N2O
• 平均质量: 224.25788
• 单一同位素质量: 224.09496301
• SMILES: n1(c(cc(c1C)C=O)C)c1ccc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cc1)n1c(C)cc(c1C)C=O
• InChI: InChI=1S/C14H12N2O/c1-10-7-13(9-17)11(2)16(10)14-5-3-12(8-15)4-6-14/h3-7,9H,1-2H3
• InChIKey: AZYQCNIOZJETFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzonitrile
• IUPAC传统名: 4-(3-formyl-2,5-dimethylpyrrol-1-yl)benzonitrile
• 别名: 4-(3-formyl-2,5-dimethyl-1H-pyrrol-1-yl)benzonitrile

登记号

• PubChem SID: 162217838
• PubChem CID: 818782

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0813
• LogD (pH = 7.4): 2.0813
• Log P: 2.0813
• 摩尔折射率: 78.4154 cm^3
• 极化性: 25.575167 Å^3
• 极化表面积: 45.79 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true