4-hydroxy-1-methyl-3-nitro-1,2-dihydroquinolin-2-one

• ChemBase编号: 121108
• 分子式: C10H8N2O4
• 平均质量: 220.18152
• 单一同位素质量: 220.04840675
• SMILES: c1(c(=O)n(c2c(c1O)cccc2)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(O)c2ccccc2n(c1=O)C
• InChI: InChI=1S/C10H8N2O4/c1-11-7-5-3-2-4-6(7)9(13)8(10(11)14)12(15)16/h2-5,13H,1H3
• InChIKey: FOHGVXVVXOXMCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-1-methyl-3-nitro-1,2-dihydroquinolin-2-one
• IUPAC传统名: 4-hydroxy-1-methyl-3-nitroquinolin-2-one
• 别名: 4-hydroxy-1-methyl-3-nitroquinolin-2(1H)-one

登记号

• PubChem SID: 162215461
• PubChem CID: 54682123

理论计算性质

• Acid pKa: 4.233563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8089698
• LogD (pH = 7.4): -2.1966753
• Log P: 0.46864977
• 摩尔折射率: 56.5811 cm^3
• 极化性: 20.597725 Å^3
• 极化表面积: 86.36 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true