2-cyano-N-(3,4-dimethoxyphenyl)acetamide

• ChemBase ID: 229147
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: N#CCC(=O)Nc1cc(c(cc1)OC)OC
• Canonical SMILES: N#CCC(=O)Nc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C11H12N2O3/c1-15-9-4-3-8(7-10(9)16-2)13-11(14)5-6-12/h3-4,7H,5H2,1-2H3,(H,13,14)
• InChIKey: FQSFOQOBZIALFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(3,4-dimethoxyphenyl)acetamide
• IUPAC Traditional name: 2-cyano-N-(3,4-dimethoxyphenyl)acetamide
• Synonyms: 2-Cyano-N-(3,4-dimethoxy-phenyl)-acetamide

Database IDs

• MDL Number: MFCD03478355
• PubChem SID: 164285057
• PubChem CID: 3788216

CALCULATED PROPERTIES

• Acid pKa: 9.052445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8456694
• LogD (pH = 7.4): 0.8362382
• Log P: 0.845791
• Molar Refractivity: 59.1708 cm^3
• Polarizability: 21.96876 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 172°C
• Hydrophobicity(logP): 0.184

Product Information

• Purity: 95%