2,2-dimethyl-5-nitro-2H-1,3-benzodiazole trihydrate

• ChemBase ID: 84837
• Molecular Formular: C9H15N3O5
• Molecular Mass: 245.2325
• Monoisotopic Mass: 245.1011706
• SMILES: [N+](=O)(c1cc2=NC(C)(C)N=c2cc1)[O-].O.O.O
• Canonical SMILES: [O-][N+](=O)c1ccc2=NC(N=c2c1)(C)C.O.O.O
• InChI: InChI=1S/C9H9N3O2.3H2O/c1-9(2)10-7-4-3-6(12(13)14)5-8(7)11-9;;;/h3-5H,1-2H3;3*1H2
• InChIKey: GWTXTYBTWNOIIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-5-nitro-2H-1,3-benzodiazole trihydrate
• IUPAC Traditional name: 2,2-dimethyl-5-nitro-1,3-benzodiazole trihydrate
• Synonyms: 2,2-dimethyl-5-nitro-2H-benzimidazole trihydrate

Database IDs

• CAS Number: 306935-58-0
• MDL Number: MFCD02180643
• PubChem SID: 162071953
• PubChem CID: 2728507

CALCULATED PROPERTIES

• LogD (pH = 5.5): 1.5444982
• LogD (pH = 7.4): 1.5541799
• Log P: 1.5543047
• Molar Refractivity: 54.0098 cm^3
• Polarizability: 18.766224 Å^3
• Polar Surface Area: 70.54 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0