octanitrocubane

• ChemBase ID: 128701
• Molecular Formular: C8N8O16
• Molecular Mass: 464.1296
• Monoisotopic Mass: 463.94322596
• SMILES: [O-][N+](=O)C12C3([N+](=O)[O-])C4([N+](=O)[O-])C1([N+](=O)[O-])C1([N+](=O)[O-])C2([N+](=O)[O-])C3([N+](=O)[O-])C41[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C12C3([N+](=O)[O-])C4(C2(C2(C1(C3(C42[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8N8O16/c17-9(18)1-2(10(19)20)5(13(25)26)3(1,11(21)22)7(15(29)30)4(1,12(23)24)6(2,14(27)28)8(5,7)16(31)32
• InChIKey: URIPDZQYLPQBMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octanitrocubane
• IUPAC Traditional name: octanitrocubane
• Synonyms: Octanitrocubane

Database IDs

• CAS Number: 99393-63-2
• PubChem SID: 162223007
• PubChem CID: 11762357
• Chemspider ID: 9937054
• Wikipedia Title: Octanitrocubane

CALCULATED PROPERTIES

• H Acceptors: 16
• H Donor: 0
• LogD (pH = 5.5): -2.033736
• LogD (pH = 7.4): -2.033736
• Log P: -2.033736
• Molar Refractivity: 73.5512 cm^3
• Polarizability: 29.311687 Å^3
• Polar Surface Area: 366.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Density: 1.98 g/cm^3

Safety Information

• Explosive Velocity: 10,100 m/s
• Friction Sensitivity: Low
• Shock Sensitivity: Low
• RE Factor: 2.38