2-methyl-6-nitro-1H-1,3-benzodiazole

• ChemBase ID: 58243
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: [N+](=O)(c1cc2[nH]c(nc2cc1)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(n2)C
• InChI: InChI=1S/C8H7N3O2/c1-5-9-7-3-2-6(11(12)13)4-8(7)10-5/h2-4H,1H3,(H,9,10)
• InChIKey: RKRXTVLCZDPERO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-nitro-1H-1,3-benzodiazole; 2-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-methyl-5-nitro-3H-1,3-benzodiazole; 2-methyl-5-nitro-1H-1,3-benzodiazole
• Synonyms: 2-Methyl-6-nitro-1H-benzimidazole; 2-Methyl-5-nitro-1H-benzoimidazole; 2-METHYL-5-NITRO-1H-BENZIMIDAZOLE

Database IDs

• CAS Number: 1792-40-1
• MDL Number: MFCD00748168; MFCD00005599
• PubChem SID: 162063006
• PubChem CID: 74524

CALCULATED PROPERTIES

• Acid pKa: 11.549353
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.287119
• LogD (pH = 7.4): 1.3220599
• Log P: 1.3225529
• Molar Refractivity: 45.7297 cm^3
• Polarizability: 18.273035 Å^3
• Polar Surface Area: 71.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%