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

• ChemBase ID: 268302
• Molecular Formular: C4H2BrNO2
• Molecular Mass: 175.96818
• Monoisotopic Mass: 174.92689031
• SMILES: N1C(=O)C(=CC1=O)Br
• Canonical SMILES: O=C1C=C(C(=O)N1)Br
• InChI: InChI=1S/C4H2BrNO2/c5-2-1-3(7)6-4(2)8/h1H,(H,6,7,8)
• InChIKey: QBLRHWLVSHLMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09035063
• PubChem SID: 164324212
• PubChem CID: 11819550

CALCULATED PROPERTIES

• Acid pKa: 8.331855
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.08287453
• LogD (pH = 7.4): -0.12971258
• Log P: -0.08224266
• Molar Refractivity: 30.9607 cm^3
• Polarizability: 11.563747 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C
• Hydrophobicity(logP): 1.057

Product Information

• Purity: 95%