2-cyano-N-(2-ethylphenyl)acetamide

• ChemBase ID: 36895
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1ccc(c(CC)c1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccccc1CC
• InChI: InChI=1S/C11H12N2O/c1-2-9-5-3-4-6-10(9)13-11(14)7-8-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: PSOHSBHEQKJRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-ethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-ethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2-ethylphenyl)acetamide

Database IDs

• MDL Number: MFCD01355333
• PubChem SID: 161000202
• PubChem CID: 731883

CALCULATED PROPERTIES

• Acid pKa: 12.943313
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1191235
• LogD (pH = 7.4): 2.1191223
• Log P: 2.1191235
• Molar Refractivity: 55.8866 cm^3
• Polarizability: 20.495085 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