N-(furan-2-ylmethyl)-3-oxobutanamide

• ChemBase ID: 311424
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: C(=O)(CC(=O)C)NCc1occc1
• Canonical SMILES: O=C(CC(=O)C)NCc1ccco1
• InChI: InChI=1S/C9H11NO3/c1-7(11)5-9(12)10-6-8-3-2-4-13-8/h2-4H,5-6H2,1H3,(H,10,12)
• InChIKey: ODBQQAWOWBZWAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-3-oxobutanamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-3-oxobutanamide
• Synonyms: N-(2-furylmethyl)-3-oxobutanamide

Database IDs

• CAS Number: 392721-34-5
• MDL Number: MFCD00457343

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19995846
• LogD (pH = 7.4): 0.199723
• Log P: 0.19996147
• Molar Refractivity: 46.2613 cm^3
• Polarizability: 17.73423 Å^3
• Polar Surface Area: 59.31 Å^2