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

• ChemBase ID: 91520
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: N1(c2cc(c(cc2)Br)C)C(=O)C=CC1=O
• Canonical SMILES: O=C1C=CC(=O)N1c1ccc(c(c1)C)Br
• InChI: InChI=1S/C11H8BrNO2/c1-7-6-8(2-3-9(7)12)13-10(14)4-5-11(13)15/h2-6H,1H3
• InChIKey: CMTNTOFWPRCRJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04039040
• PubChem SID: 162078219
• PubChem CID: 4379685

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5279047
• LogD (pH = 7.4): 2.5279057
• Log P: 2.5279057
• Molar Refractivity: 60.6897 cm^3
• Polarizability: 22.614162 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant