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

• ChemBase ID: 93912
• Molecular Formular: C10H6FNO2
• Molecular Mass: 191.1585432
• Monoisotopic Mass: 191.03825666
• SMILES: N1(c2cccc(c2)F)C(=O)C=CC1=O
• Canonical SMILES: Fc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H6FNO2/c11-7-2-1-3-8(6-7)12-9(13)4-5-10(12)14/h1-6H
• InChIKey: JIOMRSWAMNOWRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-fluorophenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 1-(3-fluorophenyl)pyrrole-2,5-dione
• Synonyms: N-(3-Fluoro-phenyl)maleimide

Database IDs

• CAS Number: 7508-99-8
• MDL Number: MFCD00175381
• PubChem SID: 162080567
• PubChem CID: 101342

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3884327
• LogD (pH = 7.4): 1.3884335
• Log P: 1.3884336
• Molar Refractivity: 48.2421 cm^3
• Polarizability: 17.71854 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant