2-(1H-1,3-benzodiazol-2-yl)-1-(3-nitrophenyl)ethan-1-one

• ChemBase ID: 229177
• Molecular Formular: C15H11N3O3
• Molecular Mass: 281.26614
• Monoisotopic Mass: 281.08004123
• SMILES: c1(nc2c([nH]1)cccc2)CC(=O)c1cc([N+](=O)[O-])ccc1
• Canonical SMILES: O=C(c1cccc(c1)[N+](=O)[O-])Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C15H11N3O3/c19-14(10-4-3-5-11(8-10)18(20)21)9-15-16-12-6-1-2-7-13(12)17-15/h1-8H,9H2,(H,16,17)
• InChIKey: KSKHWQGLBMCMKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3-nitrophenyl)ethan-1-one
• IUPAC Traditional name: 2-(1H-1,3-benzodiazol-2-yl)-1-(3-nitrophenyl)ethanone
• Synonyms: 2-(1H-Benzoimidazol-2-yl)-1-(3-nitro-phenyl)-ethanone

Database IDs

• MDL Number: MFCD03965858
• PubChem SID: 164285087
• PubChem CID: 2388900

CALCULATED PROPERTIES

• Acid pKa: 9.903322
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9536998
• LogD (pH = 7.4): 2.966194
• Log P: 2.9690204
• Molar Refractivity: 76.8951 cm^3
• Polarizability: 29.82437 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.677

Product Information

• Purity: 95%