3-nitro-4,5-dihydro-1,2-oxazole

• ChemBase ID: 294701
• Molecular Formular: C3H4N2O3
• Molecular Mass: 116.07546
• Monoisotopic Mass: 116.022192
• SMILES: O=[N+](C1=NOCC1)[O-]
• Canonical SMILES: [O-][N+](=O)C1=NOCC1
• InChI: InChI=1S/C3H4N2O3/c6-5(7)3-1-2-8-4-3/h1-2H2
• InChIKey: FXCSVYLFCWALFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4,5-dihydro-1,2-oxazole
• IUPAC Traditional name: 3-nitro-4,5-dihydro-1,2-oxazole
• Synonyms: 3-Nitro-4,5-dihydroisoxazole

Database IDs

• CAS Number: 1121-14-8
• MDL Number: MFCD11878031
• PubChem SID: 180680232
• PubChem CID: 136885

CALCULATED PROPERTIES

• Acid pKa: 18.386484
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.11954915
• LogD (pH = 7.4): 0.11954915
• Log P: 0.11954915
• Molar Refractivity: 22.6969 cm^3
• Polarizability: 9.101057 Å^3
• Polar Surface Area: 64.73 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%