1,3-oxazolidine-2,4-dione

• ChemBase ID: 128770
• Molecular Formular: C3H3NO3
• Molecular Mass: 101.06082
• Monoisotopic Mass: 101.01129296
• SMILES: O=C1NC(=O)OC1
• Canonical SMILES: O=C1OCC(=O)N1
• InChI: InChI=1S/C3H3NO3/c5-2-1-7-3(6)4-2/h1H2,(H,4,5,6)
• InChIKey: COWNFYYYZFRNOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-oxazolidine-2,4-dione
• IUPAC Traditional name: oxazolidinedione
• Synonyms: 2,4-Oxazolidenedione; Oxazolidinedione; 2,4-oxazolidinedione

Database IDs

• CAS Number: 2346-26-1
• PubChem SID: 162223074
• PubChem CID: 97389
• Chemspider ID: 87905
• Wikipedia Title: Oxazolidinedione

CALCULATED PROPERTIES

• Acid pKa: 6.379476
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.77424735
• LogD (pH = 7.4): -1.7321151
• Log P: -0.72105986
• Molar Refractivity: 19.0963 cm^3
• Polarizability: 7.7447042 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 89-90 °C

Product Information

• Purity: 98%