2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]propanedinitrile

• ChemBase编号: 82120
• 分子式: C11H8N2O3
• 平均质量: 216.19282
• 单一同位素质量: 216.05349213
• SMILES: N#CC(=Cc1cc(c(c(c1)OC)O)O)C#N
• Canonical SMILES: N#CC(=Cc1cc(O)c(c(c1)OC)O)C#N
• InChI: InChI=1S/C11H8N2O3/c1-16-10-4-7(2-8(5-12)6-13)3-9(14)11(10)15/h2-4,14-15H,1H3
• InChIKey: DWZFIFZYMHNRRV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD00814022
• PubChem SID: 162069239
• PubChem CID: 667645

理论计算性质

• Acid pKa: 8.149799
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.406794
• LogD (pH = 7.4): 1.3372033
• Log P: 1.4077585
• 摩尔折射率: 57.5178 cm^3
• 极化性: 20.985737 Å^3
• 极化表面积: 97.27 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true