4-[N-(4-methoxyphenyl)carboximidoyl]benzonitrile

• ChemBase ID: 110413
• Molecular Formular: C15H12N2O
• Molecular Mass: 236.26858
• Monoisotopic Mass: 236.09496301
• SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)C#N
• Canonical SMILES: COc1ccc(cc1)/N=C/c1ccc(cc1)C#N
• InChI: InChI=1S/C15H12N2O/c1-18-15-8-6-14(7-9-15)17-11-13-4-2-12(10-16)3-5-13/h2-9,11H,1H3
• InChIKey: ASVSTYQWCPHCFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[N-(4-methoxyphenyl)carboximidoyl]benzonitrile
• IUPAC Traditional name: 4-[N-(4-methoxyphenyl)carboximidoyl]benzonitrile
• Synonyms: p-CYANOBENZAL-p-ANISIDINE

Database IDs

• CAS Number: 20256-89-7
• PubChem SID: 162096965
• PubChem CID: 259759

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.5447545
• LogD (pH = 7.4): 3.5459168
• Log P: 3.5459316
• Molar Refractivity: 73.5724 cm^3
• Polarizability: 26.818071 Å^3
• Polar Surface Area: 45.38 Å^2
• Rotatable Bonds: 3

DETAILS

MP Biomedicals - 05214908

MP Biomedicals Rare Chemical collection