2-cyano-N-(2-methoxy-5-methylphenyl)acetamide

• ChemBase ID: 36909
• Molecular Formular: C11H12N2O2
• Molecular Mass: 204.22518
• Monoisotopic Mass: 204.08987763
• SMILES: c1(c(ccc(C)c1)OC)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc(C)ccc1OC
• InChI: InChI=1S/C11H12N2O2/c1-8-3-4-10(15-2)9(7-8)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: BTXZTLPWQIENNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(2-methoxy-5-methylphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methoxy-5-methylphenyl)acetamide
• Synonyms: 2-Cyano-N-(2-methoxy-5-methylphenyl)acetamide

Database IDs

• MDL Number: MFCD03382366
• PubChem SID: 161000216
• PubChem CID: 3261546

CALCULATED PROPERTIES

• Acid pKa: 11.990459
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5168835
• LogD (pH = 7.4): 1.516873
• Log P: 1.5168836
• Molar Refractivity: 57.7488 cm^3
• Polarizability: 21.1864 Å^3
• Polar Surface Area: 62.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false