2-cyano-N-(2,5-dimethylphenyl)acetamide

• ChemBase ID: 36875
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(c(C)ccc(C)c1)NC(=O)CC#N
• Canonical SMILES: Cc1ccc(cc1NC(=O)CC#N)C
• InChI: InChI=1S/C11H12N2O/c1-8-3-4-9(2)10(7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: QZAFTTQVJSQWEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,5-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,5-dimethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2,5-dimethylphenyl)acetamide; 2-Cyano-N-(2,5-dimethyl-phenyl)-acetamide

Database IDs

• CAS Number: 87165-31-9
• MDL Number: MFCD01429817
• PubChem SID: 161000182
• PubChem CID: 2360619

CALCULATED PROPERTIES

• Acid pKa: 9.051918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1878545
• LogD (pH = 7.4): 2.178412
• Log P: 2.1879764
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 20.418634 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.782

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%