1-(2H-1,3-benzodioxol-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 61277
• Molecular Formular: C11H7NO4
• Molecular Mass: 217.17758
• Monoisotopic Mass: 217.03750771
• SMILES: N1(c2cc3c(OCO3)cc2)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc2c(c1)OCO2
• InChI: InChI=1S/C11H7NO4/c13-10-3-4-11(14)12(10)7-1-2-8-9(5-7)16-6-15-8/h1-5H,6H2
• InChIKey: CGKPENZHIVRDPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-yl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-yl)pyrrole-2,5-dione
• Synonyms: 1-(1,3-Benzodioxol-5-yl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD00174443
• PubChem SID: 162027018
• PubChem CID: 304837

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8689642
• LogD (pH = 7.4): 0.868965
• Log P: 0.868965
• Molar Refractivity: 53.7926 cm^3
• Polarizability: 20.525969 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false