2-cyano-N-(2,4-dimethylphenyl)acetamide

• ChemBase ID: 229122
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: N(c1c(cc(cc1)C)C)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1C)C
• InChI: InChI=1S/C11H12N2O/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: PGRWYBYKTWXNDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2,4-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2,4-dimethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2,4-dimethyl-phenyl)-acetamide

Database IDs

• MDL Number: MFCD00278153
• PubChem SID: 164285032
• PubChem CID: 304843

CALCULATED PROPERTIES

• Acid pKa: 9.052943
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1878548
• LogD (pH = 7.4): 2.1784344
• Log P: 2.1879764
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 20.418575 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

Product Information

• Purity: 95%