1,2,3,4,5,6,7-heptanitrocubane

• ChemBase ID: 127664
• Molecular Formular: C8HN7O14
• Molecular Mass: 419.13204
• Monoisotopic Mass: 418.95814775
• SMILES: [O-][N+](=O)C12C3C4([N+](=O)[O-])C1([N+](=O)[O-])C1([N+](=O)[O-])C4([N+](=O)[O-])C3([N+](=O)[O-])C21[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C12C3([N+](=O)[O-])C4C1([N+](=O)[O-])C1(C2(C3(C41[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C8HN7O14/c16-9(17)2-1-3(10(18)19)5(2,12(22)23)8(15(28)29)6(2,13(24)25)4(1,11(20)21)7(3,8)14(26)27/h1H
• InChIKey: GUPWSTKEIMSQHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4,5,6,7-heptanitrocubane
• IUPAC Traditional name: heptanitrocubane
• Synonyms: Heptanitrocubane

Database IDs

• CAS Number: 99393-62-1
• PubChem SID: 162221982
• PubChem CID: 11732527
• Chemspider ID: 9907240
• Wikipedia Title: Heptanitrocubane

CALCULATED PROPERTIES

• H Acceptors: 14
• H Donor: 0
• LogD (pH = 5.5): -1.8114955
• LogD (pH = 7.4): -1.8114955
• Log P: -1.8114955
• Molar Refractivity: 67.9302 cm^3
• Polarizability: 27.052088 Å^3
• Polar Surface Area: 320.74 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Main Hazard: Explosive