N-(2-cyanophenyl)acetamide

• ChemBase ID: 250911
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: N#Cc1c(NC(=O)C)cccc1
• Canonical SMILES: N#Cc1ccccc1NC(=O)C
• InChI: InChI=1S/C9H8N2O/c1-7(12)11-9-5-3-2-4-8(9)6-10/h2-5H,1H3,(H,11,12)
• InChIKey: RTGPZUVDPPNGNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-cyanophenyl)acetamide
• IUPAC Traditional name: acetamide, N-(2-cyanophenyl)-
• Synonyms: N-(2-cyanophenyl)acetamide

Database IDs

• CAS Number: 25116-00-1
• MDL Number: MFCD00222087
• PubChem SID: 164306821
• PubChem CID: 251992

CALCULATED PROPERTIES

• Acid pKa: 12.695007
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0670524
• LogD (pH = 7.4): 1.0670503
• Log P: 1.0670524
• Molar Refractivity: 46.6426 cm^3
• Polarizability: 17.037926 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.492

Product Information

• Purity: 95%