1-(3,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 93909
• Molecular Formular: C10H5F2NO2
• Molecular Mass: 209.1490064
• Monoisotopic Mass: 209.02883485
• SMILES: N1(c2ccc(c(c2)F)F)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)F)F
• InChI: InChI=1S/C10H5F2NO2/c11-7-2-1-6(5-8(7)12)13-9(14)3-4-10(13)15/h1-5H
• InChIKey: BVNOVCCMWCOYQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-difluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3,4-difluorophenyl)pyrrole-2,5-dione
• Synonyms: 1-(3,4-Difluorophenyl)-1H-pyrrole-2,5-dione; N-(3,4-Difluorophenyl)maleimide

Database IDs

• CAS Number: 154505-91-6
• MDL Number: MFCD00175112
• PubChem SID: 162080564
• PubChem CID: 2731193

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5311346
• LogD (pH = 7.4): 1.5311354
• Log P: 1.5311354
• Molar Refractivity: 48.4585 cm^3
• Polarizability: 17.524366 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant