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

• ChemBase ID: 78234
• Molecular Formular: C12H11N3
• Molecular Mass: 197.23584
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(dimethylamino)phenyl]methylidene}propanedinitrile
• IUPAC Traditional name: 2-{[4-(dimethylamino)phenyl]methylidene}propanedinitrile
• Synonyms: 2-(4-Dimethylaminobenzylidene)malonitrile, {[4-(Dimethylamino)phenyl]methylidene}propanedinitrile; 4--(N,N-Dimethylamino)benzalmalononitrile

Database IDs

• PubChem SID: 162104410
• PubChem CID: 137736

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2433963
• LogD (pH = 7.4): 2.2801154
• Log P: 2.2806044
• Molar Refractivity: 61.5214 cm^3
• Polarizability: 22.029049 Å^3
• Polar Surface Area: 50.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true