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

• ChemBase ID: 83954
• Molecular Formular: C17H13BrN2O3
• Molecular Mass: 373.20072
• Monoisotopic Mass: 372.01095429
• SMILES: [n+]1(cccc2ccccc12)CC(=O)c1ccc(cc1)[N+](=O)[O-].[Br-]
• Canonical SMILES: O=C(c1ccc(cc1)[N+](=O)[O-])C[n+]1cccc2c1cccc2.[Br-]
• InChI: InChI=1S/C17H13N2O3.BrH/c20-17(14-7-9-15(10-8-14)19(21)22)12-18-11-3-5-13-4-1-2-6-16(13)18;/h1-11H,12H2;1H/q+1;/p-1
• InChIKey: ZMUFEDAXUIFUSM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00174494
• PubChem SID: 162071070
• PubChem CID: 2781179

CALCULATED PROPERTIES

• Acid pKa: 14.790151
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.99671054
• LogD (pH = 7.4): -0.99671054
• Log P: -0.99671054
• Molar Refractivity: 83.6106 cm^3
• Polarizability: 32.361004 Å^3
• Polar Surface Area: 66.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true