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

• ChemBase编号: 310190
• 分子式: C7H8BrNO2
• 平均质量: 218.04792
• 单一同位素质量: 216.9738405
• SMILES: c1([nH]c(c(c1)Br)C)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(c([nH]1)C)Br
• InChI: InChI=1S/C7H8BrNO2/c1-4-5(8)3-6(9-4)7(10)11-2/h3,9H,1-2H3
• InChIKey: AEBHESQQSGQNLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.9449216
• LogD (pH = 7.4): 1.9448973
• Log P: 1.944922
• 摩尔折射率: 45.4921 cm^3
• 极化性: 17.206495 Å^3
• 极化表面积: 42.09 Å^2