2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile

• ChemBase编号: 194790
• 分子式: C7H6N2O2
• 平均质量: 150.13474
• 单一同位素质量: 150.04292744
• SMILES: c1(c([nH]c(=O)cc1C)O)C#N
• Canonical SMILES: N#Cc1c(C)cc(=O)[nH]c1O
• InChI: InChI=1S/C7H6N2O2/c1-4-2-6(10)9-7(11)5(4)3-8/h2H,1H3,(H2,9,10,11)
• InChIKey: YRGYYQCOWUULNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-4-methyl-6-oxo-1,6-dihydropyridine-3-carbonitrile
• IUPAC传统名: 2-hydroxy-4-methyl-6-oxo-1H-pyridine-3-carbonitrile

登记号

• PubChem SID: 164250700
• PubChem CID: 79516

理论计算性质

• Acid pKa: 6.3876214
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.0068615987
• LogD (pH = 7.4): -1.222318
• Log P: 0.055874143
• 摩尔折射率: 48.5843 cm^3
• 极化性: 14.144906 Å^3
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 0
• 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