6-nitro-2-(2-phenylethyl)-1H-1,3-benzodiazole

• ChemBase ID: 58244
• Molecular Formular: C15H13N3O2
• Molecular Mass: 267.28262
• Monoisotopic Mass: 267.10077667
• SMILES: [N+](=O)(c1cc2[nH]c(nc2cc1)CCc1ccccc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1ccc2c(c1)[nH]c(n2)CCc1ccccc1
• InChI: InChI=1S/C15H13N3O2/c19-18(20)12-7-8-13-14(10-12)17-15(16-13)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,16,17)
• InChIKey: BBEFGPVDVHOKRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-nitro-2-(2-phenylethyl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-nitro-2-(2-phenylethyl)-3H-1,3-benzodiazole
• Synonyms: 6-Nitro-2-(2-phenylethyl)-1H-benzimidazole

Database IDs

• MDL Number: MFCD00468700
• PubChem SID: 162063007
• PubChem CID: 830838

CALCULATED PROPERTIES

• Acid pKa: 10.423673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2618208
• LogD (pH = 7.4): 3.594363
• Log P: 3.6014614
• Molar Refractivity: 76.0568 cm^3
• Polarizability: 29.630667 Å^3
• Polar Surface Area: 74.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false