3-iodo-2,5,6-trimethoxypyridine-4-carbonitrile

• ChemBase ID: 102027
• Molecular Formular: C9H9IN2O3
• Molecular Mass: 320.08383
• Monoisotopic Mass: 319.96579016
• SMILES: c1(c(nc(c(c1C#N)OC)OC)OC)I
• Canonical SMILES: COc1nc(OC)c(c(c1OC)C#N)I
• InChI: InChI=1S/C9H9IN2O3/c1-13-7-5(4-11)6(10)8(14-2)12-9(7)15-3/h1-3H3
• InChIKey: ZIMDGTVLUGSWRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-iodo-2,5,6-trimethoxypyridine-4-carbonitrile
• IUPAC Traditional name: 3-iodo-2,5,6-trimethoxypyridine-4-carbonitrile
• Synonyms: 3-Iodo-2,5,6-trimethoxyisonicotinonitrile

Database IDs

• PubChem SID: 162105653
• PubChem CID: 71300147

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.2565153
• LogD (pH = 7.4): 2.2565153
• Log P: 2.2565153
• Molar Refractivity: 63.0018 cm^3
• Polarizability: 24.256723 Å^3
• Polar Surface Area: 64.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%