1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile

• ChemBase编号: 309645
• 分子式: C11H8N2O
• 平均质量: 184.19402
• 单一同位素质量: 184.06366289
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C)C#N
• Canonical SMILES: N#Cc1cc2ccccc2n(c1=O)C
• InChI: InChI=1S/C11H8N2O/c1-13-10-5-3-2-4-8(10)6-9(7-12)11(13)14/h2-6H,1H3
• InChIKey: XHQPJFYUICYHHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-oxo-1,2-dihydroquinoline-3-carbonitrile
• IUPAC传统名: 1-methyl-2-oxoquinoline-3-carbonitrile
• 别名: 1-methyl-2-oxo-1,2-dihydro-3-quinolinecarbonitrile

登记号

• MDL号: MFCD08754094

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.273067
• LogD (pH = 7.4): 1.273067
• Log P: 1.273067
• 摩尔折射率: 53.4487 cm^3
• 极化性: 19.671091 Å^3
• 极化表面积: 44.1 Å^2