pyridin-1-ium 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate

• ChemBase ID: 84657
• Molecular Formular: C17H16N2O4
• Molecular Mass: 312.31994
• Monoisotopic Mass: 312.111007
• SMILES: N#C/C(=C\c1cc(c(cc1)OC)OC)/C(=O)[O-].[nH+]1ccccc1
• Canonical SMILES: c1ccc[nH+]c1.N#C/C(=C\c1ccc(c(c1)OC)OC)/C(=O)[O-]
• InChI: InChI=1S/C12H11NO4.C5H5N/c1-16-10-4-3-8(6-11(10)17-2)5-9(7-13)12(14)15;1-2-4-6-5-3-1/h3-6H,1-2H3,(H,14,15);1-5H
• InChIKey: FNYATZXBRUUCAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-1-ium 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
• IUPAC Traditional name: pyridium 2-cyano-3-(3,4-dimethoxyphenyl)prop-2-enoate
• Synonyms: pyridinium 2-cyano-3-(3,4-dimethoxyphenyl)acrylate

Database IDs

• MDL Number: MFCD08445526
• PubChem SID: 162071773
• PubChem CID: 5709607

CALCULATED PROPERTIES

• Acid pKa: 3.1528175
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.6888842
• LogD (pH = 7.4): -1.820777
• Log P: 1.6326023
• Molar Refractivity: 71.877 cm^3
• Polarizability: 22.84892 Å^3
• Polar Surface Area: 82.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true