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

• ChemBase ID: 44241
• Molecular Formular: C10H5FN2O4
• Molecular Mass: 236.1561032
• Monoisotopic Mass: 236.02333487
• SMILES: N1(C(=O)C=CC1=O)c1ccc(c(c1)[N+](=O)[O-])F
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)[N+](=O)[O-])F
• InChI: InChI=1S/C10H5FN2O4/c11-7-2-1-6(5-8(7)13(16)17)12-9(14)3-4-10(12)15/h1-5H
• InChIKey: FPNVMFULBBEITM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 67154-40-9
• MDL Number: MFCD00591947
• PubChem SID: 162049004
• PubChem CID: 2783302

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.328417
• LogD (pH = 7.4): 1.3284177
• Log P: 1.3284177
• Molar Refractivity: 55.5668 cm^3
• Polarizability: 19.77385 Å^3
• Polar Surface Area: 83.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 - 128 °C; 127-128°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%