3-hydroxy-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 796028
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: N1C(=O)C(=C(C1=O)c1ccccc1)O
• Canonical SMILES: O=C1NC(=O)C(=C1c1ccccc1)O
• InChI: InChI=1S/C10H7NO3/c12-8-7(9(13)11-10(8)14)6-4-2-1-3-5-6/h1-5H,(H2,11,12,13,14)
• InChIKey: VISOTGQYFFULBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-4-phenyl-2,5-dihydro-1H-pyrrole-2,5-dione
• IUPAC Traditional name: 3-hydroxy-4-phenyl-1H-pyrrole-2,5-dione
• Synonyms: 3-hydroxy-4-phenyl-1H-pyrrole-2,5-dione

Database IDs

• CAS Number: 84863-93-4

CALCULATED PROPERTIES

• Acid pKa: 8.095961
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.51242846
• LogD (pH = 7.4): 0.4336732
• Log P: 0.5135272
• Molar Refractivity: 49.7709 cm^3
• Polarizability: 18.714869 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%