7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate

• ChemBase ID: 73457
• Molecular Formular: C12H14N4O3
• Molecular Mass: 262.26456
• Monoisotopic Mass: 262.10659033
• SMILES: N1=c2c(=[N+](C31CCCCC3)[O-])ccc(c2N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2=[N+](C3(N=c2c1N)CCCCC3)[O-]
• InChI: InChI=1S/C12H14N4O3/c13-10-8(16(18)19)4-5-9-11(10)14-12(15(9)17)6-2-1-3-7-12/h4-5H,1-3,6-7,13H2
• InChIKey: ZBZYHBIWJROXFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate
• IUPAC Traditional name: 7-amino-6-nitrospiro[1,3-benzodiazole-2,1'-cyclohexan]-3-ium-3-olate
• Synonyms: 4-Amino-5-nitro-2-spirocyclohexane-2H-benzimidazole-1-oxide

Database IDs

• MDL Number: MFCD01113905
• PubChem SID: 162038377
• PubChem CID: 2735385

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3362621
• LogD (pH = 7.4): 1.3362951
• Log P: 1.3362955
• Molar Refractivity: 72.8282 cm^3
• Polarizability: 25.2349 Å^3
• Polar Surface Area: 112.95 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195-197°C

Safety Information

• Storage Warning: Irritant