(1-benzyl-5-nitro-1H-1,3-benzodiazol-2-yl)methanol

• ChemBase ID: 311142
• Molecular Formular: C15H13N3O3
• Molecular Mass: 283.28202
• Monoisotopic Mass: 283.09569129
• SMILES: n1(c(nc2c1ccc([N+](=O)[O-])c2)CO)Cc1ccccc1
• Canonical SMILES: OCc1nc2c(n1Cc1ccccc1)ccc(c2)[N+](=O)[O-]
• InChI: InChI=1S/C15H13N3O3/c19-10-15-16-13-8-12(18(20)21)6-7-14(13)17(15)9-11-4-2-1-3-5-11/h1-8,19H,9-10H2
• InChIKey: AIFMIOUEZIFEAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-benzyl-5-nitro-1H-1,3-benzodiazol-2-yl)methanol
• IUPAC Traditional name: (1-benzyl-5-nitro-1,3-benzodiazol-2-yl)methanol
• Synonyms: (1-benzyl-5-nitro-1H-benzimidazol-2-yl)methanol

Database IDs

• CAS Number: 92555-02-7
• MDL Number: MFCD01136107

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4528062
• LogD (pH = 7.4): 2.4534457
• Log P: 2.453454
• Molar Refractivity: 76.9412 cm^3
• Polarizability: 30.31868 Å^3
• Polar Surface Area: 81.19 Å^2