2-cyano-N-methyl-N-phenylacetamide

• ChemBase ID: 273816
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: C(=O)(N(c1ccccc1)C)CC#N
• Canonical SMILES: CN(c1ccccc1)C(=O)CC#N
• InChI: InChI=1S/C10H10N2O/c1-12(10(13)7-8-11)9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: TYNMTKVSZGKSFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-methyl-N-phenylacetamide
• IUPAC Traditional name: 2-cyano-N-methyl-N-phenylacetamide
• Synonyms: 2-cyano-N-methyl-N-phenylacetamide

Database IDs

• MDL Number: MFCD09943548
• PubChem SID: 164329726
• PubChem CID: 12296732

CALCULATED PROPERTIES

• Acid pKa: 9.0084305
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0250651
• LogD (pH = 7.4): 1.0146402
• Log P: 1.0251995
• Molar Refractivity: 49.3603 cm^3
• Polarizability: 18.730888 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 0.639

Product Information

• Purity: 95%