3-methyl-4-nitro-1,2,5-oxadiazole

• ChemBase ID: 76809
• Molecular Formular: C3H3N3O3
• Molecular Mass: 129.07422
• Monoisotopic Mass: 129.01744097
• SMILES: n1c([N+](=O)[O-])c(no1)C
• Canonical SMILES: [O-][N+](=O)c1nonc1C
• InChI: InChI=1S/C3H3N3O3/c1-2-3(6(7)8)5-9-4-2/h1H3
• InChIKey: QSRKLFPDTLSZOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitro-1,2,5-oxadiazole
• IUPAC Traditional name: furazan, methylnitro
• Synonyms: 3-Methyl-4-nitrofurazan; 3-Methyl-4-nitro-1,2,5-oxadiazole

Database IDs

• CAS Number: 77666-53-6
• MDL Number: MFCD00604397
• PubChem SID: 162041711
• PubChem CID: 1415507

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.22790298
• LogD (pH = 7.4): 0.22790298
• Log P: 0.22790298
• Molar Refractivity: 28.6583 cm^3
• Polarizability: 9.4623375 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194°C

Safety Information

• Storage Warning: Harmful/Irritant