1-benzyl-2-methyl-5-nitro-1H-1,3-benzodiazole

• ChemBase ID: 42962
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: n1(c(nc2c1ccc([N+](=O)[O-])c2)C)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)nc(n2Cc1ccccc1)C
• InChI: InChI=1S/C15H13N3O2/c1-11-16-14-9-13(18(19)20)7-8-15(14)17(11)10-12-5-3-2-4-6-12/h2-9H,10H2,1H3
• InChIKey: DKGAUUAVZGGUIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-methyl-5-nitro-1H-1,3-benzodiazole
• IUPAC Traditional name: 1-benzyl-2-methyl-5-nitro-1,3-benzodiazole
• Synonyms: 1-Benzyl-2-methyl-5-nitro-1H-1,3-benzimidazole

Database IDs

• CAS Number: 14624-88-5
• MDL Number: MFCD08688839
• PubChem SID: 162047725
• PubChem CID: 13810601

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2228994
• LogD (pH = 7.4): 3.2700636
• Log P: 3.2707021
• Molar Refractivity: 76.2432 cm^3
• Polarizability: 29.62568 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178 °C; 176-178°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%