3-oxo-1-phenyl-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

• ChemBase编号: 192231
• 分子式: C15H12N2O
• 平均质量: 236.26858
• 单一同位素质量: 236.09496301
• SMILES: c1(c2c(c([nH]c1=O)c1ccccc1)CCC2)C#N
• Canonical SMILES: N#Cc1c(=O)[nH]c(c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C15H12N2O/c16-9-13-11-7-4-8-12(11)14(17-15(13)18)10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2,(H,17,18)
• InChIKey: CLYBLLLSHHJFIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-1-phenyl-2H,3H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile
• IUPAC传统名: 3-oxo-1-phenyl-2H,5H,6H,7H-cyclopenta[c]pyridine-4-carbonitrile

登记号

• PubChem SID: 164248141
• PubChem CID: 906119

理论计算性质

• Acid pKa: 7.577011
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.5909828
• LogD (pH = 7.4): 1.4044672
• Log P: 1.5941904
• 摩尔折射率: 70.1448 cm^3
• 极化性: 26.081434 Å^3
• 极化表面积: 52.89 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds