2-cyano-N-(3,5-dimethylphenyl)acetamide

• ChemBase ID: 36872
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: c1(cc(cc(c1)C)C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C11H12N2O/c1-8-5-9(2)7-10(6-8)13-11(14)3-4-12/h5-7H,3H2,1-2H3,(H,13,14)
• InChIKey: ITKCPUGXCLGMAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,5-dimethylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,5-dimethylphenyl)acetamide
• Synonyms: 2-Cyano-N-(3,5-dimethylphenyl)acetamide

Database IDs

• MDL Number: MFCD02194059
• PubChem SID: 161000179
• PubChem CID: 846081

CALCULATED PROPERTIES

• Acid pKa: 12.932708
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1879764
• LogD (pH = 7.4): 2.187975
• Log P: 2.1879764
• Molar Refractivity: 56.3268 cm^3
• Polarizability: 20.41845 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false