2-{[4-(dimethylamino)phenyl]methylidene}propanedinitrile

• ChemBase编号: 78234
• 分子式: C12H11N3
• 平均质量: 197.23584
• 单一同位素质量: 197.09529737
• SMILES: N#CC(=Cc1ccc(cc1)N(C)C)C#N
• Canonical SMILES: CN(c1ccc(cc1)C=C(C#N)C#N)C
• InChI: InChI=1S/C12H11N3/c1-15(2)12-5-3-10(4-6-12)7-11(8-13)9-14/h3-7H,1-2H3
• InChIKey: IYNONQVNLZATDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(dimethylamino)phenyl]methylidene}propanedinitrile
• IUPAC传统名: 2-{[4-(dimethylamino)phenyl]methylidene}propanedinitrile
• 别名: 2-(4-Dimethylaminobenzylidene)malonitrile, {[4-(Dimethylamino)phenyl]methylidene}propanedinitrile; 4--(N,N-Dimethylamino)benzalmalononitrile

登记号

• PubChem SID: 162104410
• PubChem CID: 137736

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.2433963
• LogD (pH = 7.4): 2.2801154
• Log P: 2.2806044
• 摩尔折射率: 61.5214 cm^3
• 极化性: 22.029049 Å^3
• 极化表面积: 50.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true