4-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)but-3-enenitrile

• ChemBase ID: 78235
• Molecular Formular: C18H17N3O2
• Molecular Mass: 307.34648
• Monoisotopic Mass: 307.1320768
• SMILES: N#CC(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
• Canonical SMILES: N#CC(c1ccc(cc1)[N+](=O)[O-])/C=C/c1ccc(cc1)N(C)C
• InChI: InChI=1S/C18H17N3O2/c1-20(2)17-9-4-14(5-10-17)3-6-16(13-19)15-7-11-18(12-8-15)21(22)23/h3-12,16H,1-2H3
• InChIKey: MOPSVDGNEUNQII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)but-3-enenitrile
• IUPAC Traditional name: 4-[4-(dimethylamino)phenyl]-2-(4-nitrophenyl)but-3-enenitrile
• Synonyms: (E)-4-(4-N,N-Dimethylaminophenyl)-2-(4-nitrophenyl)but-3-enenitrile

Database IDs

• PubChem SID: 162104342
• PubChem CID: 71300045

CALCULATED PROPERTIES

• Acid pKa: 14.143492
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9191139
• LogD (pH = 7.4): 4.002503
• Log P: 4.003677
• Molar Refractivity: 93.0863 cm^3
• Polarizability: 33.632748 Å^3
• Polar Surface Area: 72.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true