4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide

• ChemBase ID: 83464
• Molecular Formular: C10H11BrN2O2
• Molecular Mass: 271.11054
• Monoisotopic Mass: 270.0003896
• SMILES: [n+]1(ccc(cc1)C#N)CC(=O)OCC.[Br-]
• Canonical SMILES: CCOC(=O)C[n+]1ccc(cc1)C#N.[Br-]
• InChI: InChI=1S/C10H11N2O2.BrH/c1-2-14-10(13)8-12-5-3-9(7-11)4-6-12;/h3-6H,2,8H2,1H3;1H/q+1;/p-1
• InChIKey: BPLZSPLYGICJPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• IUPAC Traditional name: 4-cyano-1-(2-ethoxy-2-oxoethyl)pyridin-1-ium bromide
• Synonyms: ethyl 2-(4-cyanopyridinium-1-yl)acetate bromide

Database IDs

• MDL Number: MFCD00662937
• PubChem SID: 162070582
• PubChem CID: 2780342

CALCULATED PROPERTIES

• Acid pKa: 17.300224
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.3510134
• LogD (pH = 7.4): -3.3510134
• Log P: -3.3510134
• Molar Refractivity: 51.3804 cm^3
• Polarizability: 19.64143 Å^3
• Polar Surface Area: 53.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true