3-nitro-4-[2-(4-nitro-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)diazen-1-yl]-1,2,5-oxadiazol-2-ium-2-olate

• ChemBase ID: 125416
• Molecular Formular: C4N8O8
• Molecular Mass: 288.0916
• Monoisotopic Mass: 287.983909
• SMILES: [O-][n+]1onc(c1[N+](=O)[O-])/N=N/c1no[n+]([O-])c1[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(/N=N/c2no[n+](c2[N+](=O)[O-])[O-])no[n+]1[O-]
• InChI: InChI=1S/C4N8O8/c13-9(14)3-1(7-19-11(3)17)5-6-2-4(10(15)16)12(18)20-8-2
• InChIKey: OWPQEEJZQLEILY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-nitro-4-[2-(4-nitro-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)diazen-1-yl]-1,2,5-oxadiazol-2-ium-2-olate
• IUPAC Traditional name: 3-nitro-4-[2-(4-nitro-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)diazen-1-yl]-1,2,5-oxadiazol-2-ium-2-olate
• Synonyms: DDF; 4,4'-Dinitro-3,3'-diazenofuroxan

Database IDs

• PubChem SID: 162219766
• PubChem CID: 15333368
• Wikipedia Title: 4,4'-Dinitro-3,3'-diazenofuroxan

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.6206
• LogD (pH = 7.4): 0.6206
• Log P: 0.6206
• Molar Refractivity: 101.003 cm^3
• Polarizability: 18.01111 Å^3
• Polar Surface Area: 219.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 2.02 g/cm^3

Safety Information

• Main Hazard: Highly Explosive
• Explosive Velocity: 10,000 m/s