2,3-dihydro-1,3,4-oxadiazol-2-one

• ChemBase ID: 236336
• Molecular Formular: C2H2N2O2
• Molecular Mass: 86.04948
• Monoisotopic Mass: 86.01162731
• SMILES: c1(=O)ocn[nH]1
• Canonical SMILES: O=c1ocn[nH]1
• InChI: InChI=1S/C2H2N2O2/c5-2-4-3-1-6-2/h1H,(H,4,5)
• InChIKey: WTSXVIMLKCKWIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1,3,4-oxadiazol-2-one
• IUPAC Traditional name: 3H-1,3,4-oxadiazol-2-one
• Synonyms: 2,3-dihydro-1,3,4-oxadiazol-2-one

Database IDs

• MDL Number: MFCD19673344
• PubChem SID: 164292246
• PubChem CID: 18428992

CALCULATED PROPERTIES

• Acid pKa: 7.4034023
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24603617
• LogD (pH = 7.4): -0.4940418
• Log P: -0.24126318
• Molar Refractivity: 16.7253 cm^3
• Polarizability: 6.5249805 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.111

Product Information

• Purity: 95%