2,5,6-trimethoxypyridine-3-carbonitrile

• ChemBase ID: 102019
• Molecular Formular: C9H10N2O3
• Molecular Mass: 194.1873
• Monoisotopic Mass: 194.06914219
• SMILES: c1(c(nc(c(c1)OC)OC)OC)C#N
• Canonical SMILES: COc1cc(C#N)c(nc1OC)OC
• InChI: InChI=1S/C9H10N2O3/c1-12-7-4-6(5-10)8(13-2)11-9(7)14-3/h4H,1-3H3
• InChIKey: DJBZPGFWUOOIPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5,6-trimethoxypyridine-3-carbonitrile
• IUPAC Traditional name: 2,5,6-trimethoxypyridine-3-carbonitrile
• Synonyms: 2,5,6-Trimethoxynicotinonitrile

Database IDs

• PubChem SID: 162105662
• PubChem CID: 71300157

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.3275708
• LogD (pH = 7.4): 1.3275708
• Log P: 1.3275708
• Molar Refractivity: 49.6393 cm^3
• Polarizability: 18.886118 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%