1-(5-chloro-2-hydroxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde

• ChemBase编号: 122634
• 分子式: C13H12ClNO2
• 平均质量: 249.69288
• 单一同位素质量: 249.05565631
• SMILES: n1(c(cc(c1C)C=O)C)c1cc(ccc1O)Cl
• Canonical SMILES: O=Cc1cc(n(c1C)c1cc(Cl)ccc1O)C
• InChI: InChI=1S/C13H12ClNO2/c1-8-5-10(7-16)9(2)15(8)12-6-11(14)3-4-13(12)17/h3-7,17H,1-2H3
• InChIKey: HOKPIFYLZREXEQ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162216987
• PubChem CID: 17571609

理论计算性质

• Acid pKa: 9.176764
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4998088
• LogD (pH = 7.4): 2.4927175
• Log P: 2.4999
• 摩尔折射率: 79.4795 cm^3
• 极化性: 26.201653 Å^3
• 极化表面积: 42.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true