methyl 2-(4,6-dimethyl-3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate

• ChemBase编号: 76817
• 分子式: C10H12N2O5
• 平均质量: 240.21268
• 单一同位素质量: 240.07462149
• SMILES: n1(c(=O)c(c(cc1C)C)[N+](=O)[O-])CC(=O)OC
• Canonical SMILES: COC(=O)Cn1c(C)cc(c(c1=O)[N+](=O)[O-])C
• InChI: InChI=1S/C10H12N2O5/c1-6-4-7(2)11(5-8(13)17-3)10(14)9(6)12(15)16/h4H,5H2,1-3H3
• InChIKey: GCESYRZFSYEUQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(4,6-dimethyl-3-nitro-2-oxo-1,2-dihydropyridin-1-yl)acetate
• IUPAC传统名: methyl 2-(4,6-dimethyl-3-nitro-2-oxopyridin-1-yl)acetate
• 别名: Methyl (4,6-dimethyl-3-nitro-2-oxopyridin-1(2H)-yl)acetate

登记号

• MDL号: MFCD01572900
• PubChem SID: 162041719
• PubChem CID: 755074

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.070837565
• LogD (pH = 7.4): 0.070837565
• Log P: 0.070837565
• 摩尔折射率: 60.1905 cm^3
• 极化性: 21.981796 Å^3
• 极化表面积: 92.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant