1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 311356
• 分子式: C14H14INO
• 平均质量: 339.17153
• 单一同位素质量: 339.01201207
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(c(cc1)I)C
• Canonical SMILES: O=Cc1cc(n(c1C)c1ccc(c(c1)C)I)C
• InChI: InChI=1S/C14H14INO/c1-9-6-13(4-5-14(9)15)16-10(2)7-12(8-17)11(16)3/h4-8H,1-3H3
• InChIKey: RUSGOYZIEBVYFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
• IUPAC传统名: 1-(4-iodo-3-methylphenyl)-2,5-dimethylpyrrole-3-carbaldehyde
• 别名: 1-(4-iodo-3-methylphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

登记号

• CAS号: 423750-08-7
• MDL号: MFCD01009417

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.488755
• LogD (pH = 7.4): 4.488755
• Log P: 4.488755
• 摩尔折射率: 91.0975 cm^3
• 极化性: 30.499542 Å^3
• 极化表面积: 22.0 Å^2