hexanitroethane

• ChemBase ID: 127689
• Molecular Formular: C2N6O12
• Molecular Mass: 300.0544
• Monoisotopic Mass: 299.95741947
• SMILES: C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C2N6O12/c9-3(10)1(4(11)12,5(13)14)2(6(15)16,7(17)18)8(19)20
• InChIKey: CCAKQXWHJIKAST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexanitroethane
• IUPAC Traditional name: hexanitroethane
• Synonyms: Hexanitroethane

Database IDs

• CAS Number: 918-37-6
• EC Number: 213-042-1
• PubChem SID: 162222007
• PubChem CID: 61232
• Chemspider ID: 55174
• Wikipedia Title: Hexanitroethane

CALCULATED PROPERTIES

• H Acceptors: 12
• H Donor: 0
• LogD (pH = 5.5): 0.5280304
• LogD (pH = 7.4): 0.5280304
• Log P: 0.5280304
• Molar Refractivity: 47.2708 cm^3
• Polarizability: 17.67892 Å^3
• Polar Surface Area: 274.92 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 135°C