4-hydroxy-2,5-dihydro-1H-pyrrol-2-one

• ChemBase ID: 285723
• Molecular Formular: C4H5NO2
• Molecular Mass: 99.088
• Monoisotopic Mass: 99.03202841
• SMILES: C1=C(CNC1=O)O
• Canonical SMILES: OC1=CC(=O)NC1
• InChI: InChI=1S/C4H5NO2/c6-3-1-4(7)5-2-3/h1,6H,2H2,(H,5,7)
• InChIKey: RUXHWBMJNBBYNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-2,5-dihydro-1H-pyrrol-2-one
• IUPAC Traditional name: 4-hydroxy-1,5-dihydropyrrol-2-one
• Synonyms: 4-hydroxy-2,5-dihydro-1H-pyrrol-2-one

Database IDs

• MDL Number: MFCD13194923
• PubChem SID: 180671254
• PubChem CID: 54687243

CALCULATED PROPERTIES

• Acid pKa: 7.5712304
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.100409
• LogD (pH = 7.4): -1.3204929
• Log P: -1.0967252
• Molar Refractivity: 25.0895 cm^3
• Polarizability: 9.028889 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.78

Product Information

• Purity: 95%