4-nitro-1,2,5-oxadiazol-3-amine

• ChemBase ID: 35215
• Molecular Formular: C2H2N4O3
• Molecular Mass: 130.06228
• Monoisotopic Mass: 130.01268994
• SMILES: c1(c(non1)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1nonc1N
• InChI: InChI=1S/C2H2N4O3/c3-1-2(6(7)8)5-9-4-1/h(H2,3,4)
• InChIKey: HAFURWXQHTZNTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitro-1,2,5-oxadiazol-3-amine
• IUPAC Traditional name: 4-nitro-1,2,5-oxadiazol-3-amine
• Synonyms: 4-Nitro-1,2,5-oxadiazol-3-amine

Database IDs

• CAS Number: 66328-69-6
• MDL Number: MFCD00186405
• PubChem SID: 160998522
• PubChem CID: 543119

CALCULATED PROPERTIES

• Acid pKa: 11.125947
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.5120617
• LogD (pH = 7.4): 0.5118525
• Log P: 0.5120644
• Molar Refractivity: 28.0765 cm^3
• Polarizability: 8.943549 Å^3
• Polar Surface Area: 108.08 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false