methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate

• ChemBase编号: 800696
• 分子式: C8H7BrN2O4
• 平均质量: 275.05618
• 单一同位素质量: 273.95891871
• SMILES: n1c(c(cc(c1)[N+](=O)[O-])CBr)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1CBr)[N+](=O)[O-]
• InChI: InChI=1S/C8H7BrN2O4/c1-15-8(12)7-5(3-9)2-6(4-10-7)11(13)14/h2,4H,3H2,1H3
• InChIKey: RMBCPUDZZXSQEP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate
• IUPAC传统名: methyl 3-(bromomethyl)-5-nitropyridine-2-carboxylate
• 别名: METHYL 3-(BROMOMETHYL)-5-NITROPYRIDINE-2-CARBOXYLATE

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6576222
• LogD (pH = 7.4): 1.6576222
• Log P: 1.6576222
• 摩尔折射率: 54.7253 cm^3
• 极化性: 20.670835 Å^3
• 极化表面积: 82.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%