1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

• ChemBase ID: 120429
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)CCC1=O)c1ccc(cc1)O
• Canonical SMILES: O=C1CCC(=O)N1c1ccc(cc1)O
• InChI: InChI=1S/C10H9NO3/c12-8-3-1-7(2-4-8)11-9(13)5-6-10(11)14/h1-4,12H,5-6H2
• InChIKey: SWLPIQAFVWFMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
• IUPAC Traditional name: 1-(4-hydroxyphenyl)pyrrolidine-2,5-dione
• Synonyms: 1-(4-hydroxyphenyl)pyrrolidine-2,5-dione

Database IDs

• PubChem SID: 162214782
• PubChem CID: 946468

CALCULATED PROPERTIES

• Acid pKa: 9.027151
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.58446944
• LogD (pH = 7.4): 0.574533
• Log P: 0.58459765
• Molar Refractivity: 48.9366 cm^3
• Polarizability: 18.87025 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true