1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide

• ChemBase ID: 83956
• Molecular Formular: C13H11BrN2O3
• Molecular Mass: 323.14204
• Monoisotopic Mass: 321.99530422
• SMILES: [N+](=O)(c1ccc(cc1)C(=O)C[n+]1ccccc1)[O-].[Br-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C13H11N2O3.BrH/c16-13(10-14-8-2-1-3-9-14)11-4-6-12(7-5-11)15(17)18;/h1-9H,10H2;1H/q+1;/p-1
• InChIKey: LWISKYAUPKPTNZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[2-(4-nitrophenyl)-2-oxoethyl]pyridin-1-ium bromide
• Synonyms: 1-(4-nitrophenyl)-2-pyridinium-1-ylethan-1-one bromide

Database IDs

• MDL Number: MFCD00174495
• PubChem SID: 162071072
• PubChem CID: 2781182

CALCULATED PROPERTIES

• Acid pKa: 14.574227
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.0155885
• LogD (pH = 7.4): -2.0155885
• Log P: -2.0155885
• Molar Refractivity: 67.2829 cm^3
• Polarizability: 24.860958 Å^3
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true