3-bromo-1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 60902
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: N1(C(=O)C=C(C1=O)Br)c1ccccc1
• Canonical SMILES: BrC1=CC(=O)N(C1=O)c1ccccc1
• InChI: InChI=1S/C10H6BrNO2/c11-8-6-9(13)12(10(8)14)7-4-2-1-3-5-7/h1-6H
• InChIKey: XPWBLMOTTABVDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-bromo-1-phenylpyrrole-2,5-dione
• Synonyms: 3-bromo-1-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione; 3-Bromo-1-phenyl-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD11983355
• PubChem SID: 162026643
• PubChem CID: 351870

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7993916
• LogD (pH = 7.4): 1.7993919
• Log P: 1.7993919
• Molar Refractivity: 55.635 cm^3
• Polarizability: 20.805023 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): 2.012

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%