2,2-dimethyl-5-nitro-2H-1,3-benzodiazole-1,3-diium-1,3-bis(olate) trihydrate

• ChemBase ID: 91914
• Molecular Formular: C9H15N3O7
• Molecular Mass: 277.2313
• Monoisotopic Mass: 277.09099984
• SMILES: [N+]1(=c2c(=[N+](C1(C)C)[O-])ccc(c2)[N+](=O)[O-])[O-].O.O.O
• Canonical SMILES: [O-][N+](=O)c1ccc2=[N+](C([N+](=c2c1)[O-])(C)C)[O-].O.O.O
• InChI: InChI=1S/C9H9N3O4.3H2O/c1-9(2)10(13)7-4-3-6(12(15)16)5-8(7)11(9)14;;;/h3-5H,1-2H3;3*1H2
• InChIKey: JFPDHYOMJZUQKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-nitro-2H-1,3-benzodiazole-1,3-diium-1,3-bis(olate) trihydrate
• IUPAC Traditional name: 2,2-dimethyl-5-nitro-1,3-benzodiazole-1,3-diium-1,3-bis(olate) trihydrate
• Synonyms: 2,2-Dimethyl-5-nitro-2H-benzimidazole-1,3-dioxide trihydrate 97%

Database IDs

• MDL Number: MFCD02259412
• PubChem SID: 162078612
• PubChem CID: 2736268

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9207855
• LogD (pH = 7.4): 0.9207855
• Log P: 0.9207855
• Molar Refractivity: 60.924 cm^3
• Polarizability: 19.875313 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107-109°C

Safety Information

• Storage Warning: Irritant