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

• ChemBase ID: 61252
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: N1(C(=O)C=C(C1=O)Br)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1C(=O)C=C(C1=O)Br
• InChI: InChI=1S/C11H8BrNO2/c1-7-2-4-8(5-3-7)13-10(14)6-9(12)11(13)15/h2-6H,1H3
• InChIKey: RFSNLWFBCFOZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(4-methylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-bromo-1-(4-methylphenyl)pyrrole-2,5-dione
• Synonyms: 3-Bromo-1-(4-methylphenyl)-1H-pyrrole-2,5-dione

Database IDs

• MDL Number: MFCD01935483
• PubChem SID: 162026993
• PubChem CID: 28886947

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.312813
• LogD (pH = 7.4): 2.3128133
• Log P: 2.3128133
• Molar Refractivity: 60.6762 cm^3
• Polarizability: 22.543694 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false