2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile

• ChemBase编号: 78925
• 分子式: C11H8ClN3O
• 平均质量: 233.65372
• 单一同位素质量: 233.03558957
• SMILES: N#CC(=CNc1cc(c(c(c1)Cl)O)C)C#N
• Canonical SMILES: N#CC(=CNc1cc(C)c(c(c1)Cl)O)C#N
• InChI: InChI=1S/C11H8ClN3O/c1-7-2-9(3-10(12)11(7)16)15-6-8(4-13)5-14/h2-3,6,15-16H,1H3
• InChIKey: KVERNWMPJVIVDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile
• IUPAC传统名: 2-{[(3-chloro-4-hydroxy-5-methylphenyl)amino]methylidene}propanedinitrile
• 别名: 2-[(3-chloro-4-hydroxy-5-methylanilino)methylidene]malononitrile

登记号

• MDL号: MFCD00117074
• PubChem SID: 162043688
• PubChem CID: 2774440

理论计算性质

• Acid pKa: 8.766199
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2269776
• LogD (pH = 7.4): 2.2090166
• Log P: 2.2272117
• 摩尔折射率: 63.1194 cm^3
• 极化性: 22.575945 Å^3
• 极化表面积: 79.84 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true