pyridin-1-ium 3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate

• ChemBase ID: 84656
• Molecular Formular: C17H15BrN2O4
• Molecular Mass: 391.216
• Monoisotopic Mass: 390.02151897
• SMILES: N#C/C(=C\c1cc(c(cc1Br)OC)OC)/C(=O)[O-].[nH+]1ccccc1
• Canonical SMILES: c1ccc[nH+]c1.N#C/C(=C\c1cc(OC)c(cc1Br)OC)/C(=O)[O-]
• InChI: InChI=1S/C12H10BrNO4.C5H5N/c1-17-10-4-7(3-8(6-14)12(15)16)9(13)5-11(10)18-2;1-2-4-6-5-3-1/h3-5H,1-2H3,(H,15,16);1-5H
• InChIKey: OXHCUGUVOWZNCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium 3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
• IUPAC Traditional name: pyridium 3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanoprop-2-enoate
• Synonyms: pyridinium 3-(2-bromo-4,5-dimethoxyphenyl)-2-cyanoacrylate

Database IDs

• MDL Number: MFCD08445525
• PubChem SID: 162071772
• PubChem CID: 5709605

CALCULATED PROPERTIES

• Acid pKa: 2.445464
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.5280769
• LogD (pH = 7.4): -1.1120968
• Log P: 2.401355
• Molar Refractivity: 79.4998 cm^3
• Polarizability: 25.786829 Å^3
• Polar Surface Area: 82.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true