1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide

• ChemBase ID: 266933
• Molecular Formular: C12H11BrN2O2
• Molecular Mass: 295.13194
• Monoisotopic Mass: 294.0003896
• SMILES: [N+](=O)(c1c(C[n+]2ccccc2)cccc1)[O-].[Br-]
• Canonical SMILES: [O-][N+](=O)c1ccccc1C[n+]1ccccc1.[Br-]
• InChI: InChI=1S/C12H11N2O2.BrH/c15-14(16)12-7-3-2-6-11(12)10-13-8-4-1-5-9-13;/h1-9H,10H2;1H/q+1;/p-1
• InChIKey: ZMLDAALKMSOLMR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide
• Synonyms: 1-[(2-nitrophenyl)methyl]pyridin-1-ium bromide

Database IDs

• MDL Number: MFCD00558798
• PubChem SID: 164322843
• PubChem CID: 2754491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.5233377
• LogD (pH = 7.4): -1.5233377
• Log P: -1.5233377
• Molar Refractivity: 61.9938 cm^3
• Polarizability: 22.878345 Å^3
• Polar Surface Area: 49.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -2.768

Product Information

• Purity: 95%