N-(4-cyanophenyl)-N-methylpyridine-4-carboxamide

• ChemBase ID: 275016
• Molecular Formular: C14H11N3O
• Molecular Mass: 237.25664
• Monoisotopic Mass: 237.09021199
• SMILES: C(=O)(N(c1ccc(C#N)cc1)C)c1ccncc1
• Canonical SMILES: CN(C(=O)c1ccncc1)c1ccc(cc1)C#N
• InChI: InChI=1S/C14H11N3O/c1-17(13-4-2-11(10-15)3-5-13)14(18)12-6-8-16-9-7-12/h2-9H,1H3
• InChIKey: GEROMJDSMDHRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-cyanophenyl)-N-methylpyridine-4-carboxamide
• IUPAC Traditional name: N-(4-cyanophenyl)-N-methylpyridine-4-carboxamide
• Synonyms: N-(4-cyanophenyl)-N-methylpyridine-4-carboxamide

Database IDs

• MDL Number: MFCD17414484
• PubChem SID: 164330926
• PubChem CID: 54593474

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5674019
• LogD (pH = 7.4): 1.5676177
• Log P: 1.5676204
• Molar Refractivity: 68.2721 cm^3
• Polarizability: 25.707321 Å^3
• Polar Surface Area: 56.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%