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

• ChemBase ID: 42955
• Molecular Formular: C14H11N3O2
• Molecular Mass: 253.25604
• Monoisotopic Mass: 253.08512661
• SMILES: n1(cnc2c1ccc([N+](=O)[O-])c2)Cc1ccccc1
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)ncn2Cc1ccccc1
• InChI: InChI=1S/C14H11N3O2/c18-17(19)12-6-7-14-13(8-12)15-10-16(14)9-11-4-2-1-3-5-11/h1-8,10H,9H2
• InChIKey: IMWRCUGAWHFPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 15207-93-9
• MDL Number: MFCD00837324
• PubChem SID: 162047718
• PubChem CID: 827131

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.134691
• LogD (pH = 7.4): 3.1474714
• Log P: 3.1476374
• Molar Refractivity: 71.8025 cm^3
• Polarizability: 27.862616 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%