1-(3-hydroxyphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

• ChemBase ID: 272476
• Molecular Formular: C10H7NO3
• Molecular Mass: 189.16748
• Monoisotopic Mass: 189.04259309
• SMILES: N1(c2cc(O)ccc2)C(=O)C=CC1=O
• Canonical SMILES: Oc1cccc(c1)N1C(=O)C=CC1=O
• InChI: InChI=1S/C10H7NO3/c12-8-3-1-2-7(6-8)11-9(13)4-5-10(11)14/h1-6,12H
• InChIKey: YWODHBPFOGXUFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00461770
• PubChem SID: 164328386
• PubChem CID: 5325833

CALCULATED PROPERTIES

• Acid pKa: 9.0582485
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9420461
• LogD (pH = 7.4): 0.9327892
• Log P: 0.94216627
• Molar Refractivity: 50.0066 cm^3
• Polarizability: 18.622713 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 0.482

Product Information

• Purity: 95%