2,5-dimethyl-4-nitro-1H-1,3-benzodiazole

• ChemBase ID: 75282
• Molecular Formular: C9H9N3O2
• Molecular Mass: 191.18666
• Monoisotopic Mass: 191.06947654
• SMILES: [nH]1c(nc2c(c(ccc12)C)[N+](=O)[O-])C
• Canonical SMILES: Cc1[nH]c2c(n1)c([N+](=O)[O-])c(cc2)C
• InChI: InChI=1S/C9H9N3O2/c1-5-3-4-7-8(9(5)12(13)14)11-6(2)10-7/h3-4H,1-2H3,(H,10,11)
• InChIKey: ZDKNXWAFKNYXFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dimethyl-4-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2,5-dimethyl-4-nitro-1H-1,3-benzodiazole
• Synonyms: 2,5-Dimethyl-4-nitrobenzimidazole

Database IDs

• CAS Number: 90349-14-7
• MDL Number: MFCD00674200
• PubChem SID: 162040200
• PubChem CID: 1501839

CALCULATED PROPERTIES

• Acid pKa: 10.891891
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8225139
• LogD (pH = 7.4): 1.8356793
• Log P: 1.8359743
• Molar Refractivity: 51.7751 cm^3
• Polarizability: 20.042238 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true