3-carbamoyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide

• ChemBase ID: 87074
• Molecular Formular: C13H12BrN3O3
• Molecular Mass: 338.15668
• Monoisotopic Mass: 337.00620326
• SMILES: [N+](=O)(c1ccc(cc1)C[n+]1cc(ccc1)C(=O)N)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccc(cc1)C[n+]1cccc(c1)C(=O)N.[Br-]
• InChI: InChI=1S/C13H11N3O3.BrH/c14-13(17)11-2-1-7-15(9-11)8-10-3-5-12(6-4-10)16(18)19;/h1-7,9H,8H2,(H-,14,17);1H
• InChIKey: XLXVIZBDXSNFRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-carbamoyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 3-carbamoyl-1-[(4-nitrophenyl)methyl]pyridin-1-ium bromide
• Synonyms: 3-(aminocarbonyl)-1-(4-nitrobenzyl)pyridinium bromide

Database IDs

• MDL Number: MFCD00110986
• PubChem SID: 162074190
• PubChem CID: 2801608

CALCULATED PROPERTIES

• Acid pKa: 12.1750765
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6726973
• LogD (pH = 7.4): -2.6726909
• Log P: -2.6726973
• Molar Refractivity: 71.0722 cm^3
• Polarizability: 25.751928 Å^3
• Polar Surface Area: 92.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true