ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate

• ChemBase编号: 310193
• 分子式: C8H10BrNO2
• 平均质量: 232.0745
• 单一同位素质量: 230.98949057
• SMILES: c1([nH]c(c(c1)Br)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(c([nH]1)C)Br
• InChI: InChI=1S/C8H10BrNO2/c1-3-12-8(11)7-4-6(9)5(2)10-7/h4,10H,3H2,1-2H3
• InChIKey: YMURTTOTBOWAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
• IUPAC传统名: ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate
• 别名: ethyl 4-bromo-5-methyl-1H-pyrrole-2-carboxylate

理论计算性质

• 极化性: 19.004225 Å^3
• 极化表面积: 42.09 Å^2
• LogD (pH = 7.4): 2.301705
• Log P: 2.30173
• 摩尔折射率: 50.2407 cm^3
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3017297