1,3,5,7-tetranitro-1,3,5,7-tetrazocane

• ChemBase ID: 127708
• Molecular Formular: C4H8N8O8
• Molecular Mass: 296.15512
• Monoisotopic Mass: 296.04650926
• SMILES: C1N(CN(CN(CN1[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)N1CN(CN(CN(C1)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C4H8N8O8/c13-9(14)5-1-6(10(15)16)3-8(12(19)20)4-7(2-5)11(17)18/h1-4H2
• InChIKey: UZGLIIJVICEWHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3,5,7-tetranitro-1,3,5,7-tetrazocane
• IUPAC Traditional name: β-hmy
• Synonyms: HMX

Database IDs

• CAS Number: 2691-41-0
• PubChem SID: 162222026
• PubChem CID: 17596
• CHEBI ID: 33176
• Chemspider ID: 16636
• Wikipedia Title: HMX

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): -0.6421362
• LogD (pH = 7.4): -0.6421362
• Log P: -0.6421362
• Molar Refractivity: 58.5692 cm^3
• Polarizability: 20.361313 Å^3
• Polar Surface Area: 196.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 276–286 °C
• Density: 1.91 g/cm^3, solid

Safety Information

• Explosive Velocity: 9100 m/s
• Friction Sensitivity: Low
• Shock Sensitivity: Low
• RE Factor: 1.70