3-(nitromethylidene)oxetane

• ChemBase ID: 61772
• Molecular Formular: C4H5NO3
• Molecular Mass: 115.0874
• Monoisotopic Mass: 115.02694303
• SMILES: O1CC(=C[N+](=O)[O-])C1
• Canonical SMILES: [O-][N+](=O)C=C1COC1
• InChI: InChI=1S/C4H5NO3/c6-5(7)1-4-2-8-3-4/h1H,2-3H2
• InChIKey: YYPAYWPSPJDUBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(nitromethylidene)oxetane
• IUPAC Traditional name: 3-(nitromethylidene)oxetane
• Synonyms: 3-(Nitromethylene)oxetane

Database IDs

• CAS Number: 922500-95-6
• MDL Number: MFCD12547195
• PubChem SID: 162027513
• PubChem CID: 53346596

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23633343
• LogD (pH = 7.4): -0.23633343
• Log P: -0.23633343
• Molar Refractivity: 25.2704 cm^3
• Polarizability: 9.864193 Å^3
• Polar Surface Area: 52.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT, KEEP COLD
• TSCA Listed: false

Product Information

• Purity: 95%; 98%