4-iodo-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 309128
• Molecular Formular: C7H5IN2O
• Molecular Mass: 260.03187
• Monoisotopic Mass: 259.94466079
• SMILES: c1(c(nccc1I)OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)I
• InChI: InChI=1S/C7H5IN2O/c1-11-7-5(4-9)6(8)2-3-10-7/h2-3H,1H3
• InChIKey: NCMZKRGEPQKODP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-iodo-2-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 4-iodo-2-methoxypyridine-3-carbonitrile
• Synonyms: 4-iodo-2-methoxynicotinonitrile

Database IDs

• CAS Number: 1206969-73-4
• MDL Number: MFCD14585335

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9774003
• LogD (pH = 7.4): 1.9774003
• Log P: 1.9774003
• Molar Refractivity: 49.7619 cm^3
• Polarizability: 19.104853 Å^3
• Polar Surface Area: 45.91 Å^2