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

• ChemBase ID: 36821
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(c(ccc(c1)OC)NC(=O)CC#N)OC
• Canonical SMILES: N#CCC(=O)Nc1ccc(cc1OC)OC
• InChI: InChI=1S/C11H12N2O3/c1-15-8-3-4-9(10(7-8)16-2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: DNTNHFNYAPVBQU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00019841
• PubChem SID: 161000128
• PubChem CID: 4111131

CALCULATED PROPERTIES

• Acid pKa: 12.241021
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.84579086
• LogD (pH = 7.4): 0.84578496
• Log P: 0.845791
• Molar Refractivity: 59.1708 cm^3
• Polarizability: 21.968573 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false