4-(dimethylamino)-6-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase编号: 806416
• 分子式: C8H11N3O3
• 平均质量: 197.19124
• 单一同位素质量: 197.08004123
• SMILES: [nH]1c(=O)c(c(cc1C)N(C)C)[N+](=O)[O-]
• Canonical SMILES: CN(c1cc(C)[nH]c(=O)c1[N+](=O)[O-])C
• InChI: InChI=1S/C8H11N3O3/c1-5-4-6(10(2)3)7(11(13)14)8(12)9-5/h4H,1-3H3,(H,9,12)
• InChIKey: YVKBAWVSAHXRCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(dimethylamino)-6-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-(dimethylamino)-6-methyl-3-nitro-1H-pyridin-2-one
• 别名: 4-(DIMETHYLAMINO)-6-METHYL-3-NITROPYRIDIN-2(1H)-ONE

登记号

• CAS号: 1196151-30-0

理论计算性质

• Acid pKa: 8.610561
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23164144
• LogD (pH = 7.4): -0.25425673
• Log P: -0.23134328
• 摩尔折射率: 52.773 cm^3
• 极化性: 18.601849 Å^3
• 极化表面积: 75.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%