2-methyl-4-nitro-1H-1,3-benzodiazole

• ChemBase ID: 294432
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: O=[N+](c1c2c([nH]c(C)n2)ccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cccc2c1nc([nH]2)C
• InChI: InChI=1S/C8H7N3O2/c1-5-9-6-3-2-4-7(11(12)13)8(6)10-5/h2-4H,1H3,(H,9,10)
• InChIKey: NPNUZBBMRYRAPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-4-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-4-nitro-1H-1,3-benzodiazole
• Synonyms: 2-Methyl-4-nitro-1H-benzo[d]imidazole

Database IDs

• CAS Number: 76320-88-2
• PubChem SID: 180679963
• PubChem CID: 1512661

CALCULATED PROPERTIES

• Acid pKa: 9.789722
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3206992
• LogD (pH = 7.4): 1.3209798
• Log P: 1.3225529
• Molar Refractivity: 45.7297 cm^3
• Polarizability: 18.28116 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%