7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexane]-1,3-diium-1,3-bis(olate)

• ChemBase ID: 73688
• Molecular Formular: C12H14N4O4
• Molecular Mass: 278.26396
• Monoisotopic Mass: 278.10150495
• SMILES: [N+]1(=c2c(=[N+](C31CCCCC3)[O-])ccc(c2N)[N+](=O)[O-])[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2=[N+](C3([N+](=c2c1N)[O-])CCCCC3)[O-]
• InChI: InChI=1S/C12H14N4O4/c13-10-8(16(19)20)4-5-9-11(10)15(18)12(14(9)17)6-2-1-3-7-12/h4-5H,1-3,6-7,13H2
• InChIKey: SIZVAZQGTJMWID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexane]-1,3-diium-1,3-bis(olate)
• IUPAC Traditional name: 7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexane]-1,3-diium-1,3-bis(olate)
• Synonyms: 4-Amino-5-nitro-2-spirocyclohexane-2H-benzimidazole-1,3-dioxide

Database IDs

• MDL Number: MFCD00168427
• PubChem SID: 162038607
• PubChem CID: 2735383

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.0195276
• LogD (pH = 7.4): 1.0195358
• Log P: 1.0195359
• Molar Refractivity: 76.2853 cm^3
• Polarizability: 25.788012 Å^3
• Polar Surface Area: 129.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 215-217°C

Safety Information

• Storage Warning: Irritant