N-(2-acetyl-1-benzofuran-3-yl)acetamide

• ChemBase ID: 56225
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: c1(c(oc2c1cccc2)C(=O)C)NC(=O)C
• Canonical SMILES: CC(=O)Nc1c(oc2c1cccc2)C(=O)C
• InChI: InChI=1S/C12H11NO3/c1-7(14)12-11(13-8(2)15)9-5-3-4-6-10(9)16-12/h3-6H,1-2H3,(H,13,15)
• InChIKey: KNEXUVWFSJOVDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetyl-1-benzofuran-3-yl)acetamide
• IUPAC Traditional name: N-(2-acetyl-1-benzofuran-3-yl)acetamide
• Synonyms: N-(2-Acetyl-1-benzofuran-3-yl)acetamide

Database IDs

• MDL Number: MFCD00452696
• PubChem SID: 162060988
• PubChem CID: 600313

CALCULATED PROPERTIES

• Acid pKa: 11.227889
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4977275
• LogD (pH = 7.4): 1.4976668
• Log P: 1.4977282
• Molar Refractivity: 60.0424 cm^3
• Polarizability: 23.331009 Å^3
• Polar Surface Area: 59.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false