2-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]propanedinitrile

• ChemBase编号: 82123
• 分子式: C12H10N2O3
• 平均质量: 230.2194
• 单一同位素质量: 230.06914219
• SMILES: N#CC(=Cc1cc(c(c(c1)O)OC)OC)C#N
• Canonical SMILES: N#CC(=Cc1cc(O)c(c(c1)OC)OC)C#N
• InChI: InChI=1S/C12H10N2O3/c1-16-11-5-8(3-9(6-13)7-14)4-10(15)12(11)17-2/h3-5,15H,1-2H3
• InChIKey: UBRRSFXCBBCDJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]propanedinitrile
• IUPAC传统名: 2-[(3-hydroxy-4,5-dimethoxyphenyl)methylidene]propanedinitrile
• 别名: 2-[(3-hydroxy-4,5-dimethoxyphenyl)methylene]malononitrile

登记号

• MDL号: MFCD01312554
• PubChem SID: 162069242
• PubChem CID: 2778118

理论计算性质

• Acid pKa: 9.027165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5535245
• LogD (pH = 7.4): 1.5435961
• Log P: 1.5536525
• 摩尔折射率: 62.0001 cm^3
• 极化性: 22.884926 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true