3-nitrooxetane

• ChemBase ID: 799029
• Molecular Formular: C3H5NO3
• Molecular Mass: 103.0767
• Monoisotopic Mass: 103.02694303
• SMILES: O1CC(C1)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C1COC1
• InChI: InChI=1S/C3H5NO3/c5-4(6)3-1-7-2-3/h3H,1-2H2
• InChIKey: VLRGTMVEHGHHHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitrooxetane
• IUPAC Traditional name: 3-nitrooxetane
• Synonyms: 3-nitrooxetane

CALCULATED PROPERTIES

• Acid pKa: 5.80234
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.30544305
• LogD (pH = 7.4): -1.7296889
• Log P: -0.12989874
• Molar Refractivity: 20.3281 cm^3
• Polarizability: 8.326104 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%