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

• ChemBase ID: 256582
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: N1(C(=O)CCC1=O)c1c(O)cccc1
• Canonical SMILES: O=C1CCC(=O)N1c1ccccc1O
• InChI: InChI=1S/C10H9NO3/c12-8-4-2-1-3-7(8)11-9(13)5-6-10(11)14/h1-4,12H,5-6H2
• InChIKey: QGMHYVXVMJXSEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 79252-84-9
• MDL Number: MFCD00461771
• PubChem SID: 164312492
• PubChem CID: 3061450

CALCULATED PROPERTIES

• Acid pKa: 8.295184
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5839071
• LogD (pH = 7.4): 0.53294873
• Log P: 0.58459765
• Molar Refractivity: 48.9366 cm^3
• Polarizability: 18.872541 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.704

Product Information

• Purity: 95%; 95+%