N-(2H-1,3-benzodioxol-5-yl)-3-oxobutanamide

• ChemBase ID: 310723
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: C(=O)(CC(=O)C)Nc1cc2c(OCO2)cc1
• Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)CC(=O)C
• InChI: InChI=1S/C11H11NO4/c1-7(13)4-11(14)12-8-2-3-9-10(5-8)16-6-15-9/h2-3,5H,4,6H2,1H3,(H,12,14)
• InChIKey: GNHMASLUAKCYBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-yl)-3-oxobutanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-yl)-3-oxobutanamide
• Synonyms: N-1,3-benzodioxol-5-yl-3-oxobutanamide

Database IDs

• CAS Number: 35493-00-6
• MDL Number: MFCD00744554

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0560406
• LogD (pH = 7.4): 1.0558041
• Log P: 1.0560436
• Molar Refractivity: 56.5831 cm^3
• Polarizability: 21.491474 Å^3
• Polar Surface Area: 64.63 Å^2