2-cyano-N-[4-(propan-2-yl)phenyl]acetamide

• ChemBase ID: 36877
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: CC(C)c1ccc(cc1)NC(=O)CC#N
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)CC#N)C
• InChI: InChI=1S/C12H14N2O/c1-9(2)10-3-5-11(6-4-10)14-12(15)7-8-13/h3-6,9H,7H2,1-2H3,(H,14,15)
• InChIKey: DJILJMIVNTYFGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[4-(propan-2-yl)phenyl]acetamide
• IUPAC Traditional name: 2-cyano-N-(4-isopropylphenyl)acetamide
• Synonyms: 2-Cyano-N-(4-isopropylphenyl)acetamide

Database IDs

• MDL Number: MFCD01350113
• PubChem SID: 161000184
• PubChem CID: 903311

CALCULATED PROPERTIES

• Acid pKa: 12.978317
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4061427
• LogD (pH = 7.4): 2.4061415
• Log P: 2.4061427
• Molar Refractivity: 60.4352 cm^3
• Polarizability: 22.334612 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false