1-methyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 44540
• Molecular Formular: C8H7N3O2
• Molecular Mass: 177.16008
• Monoisotopic Mass: 177.05382648
• SMILES: c1c(ccc2c1ncn2C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ncn2C
• InChI: InChI=1S/C8H7N3O2/c1-10-5-9-7-4-6(11(12)13)2-3-8(7)10/h2-5H,1H3
• InChIKey: AMIYGFTVNIDCPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-methyl-5-nitro-1,3-benzodiazole
• Synonyms: 1-Methyl-5-nitro-1H-1,3-benzimidazole

Database IDs

• CAS Number: 5381-78-2
• MDL Number: MFCD00628958
• PubChem SID: 162049303
• PubChem CID: 96173

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4081562
• LogD (pH = 7.4): 1.4229712
• Log P: 1.4231642
• Molar Refractivity: 47.1899 cm^3
• Polarizability: 18.272007 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 210 - 212 °C; 210-212°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%