2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

• ChemBase ID: 121906
• Molecular Formular: C9H9ClN2O
• Molecular Mass: 196.63356
• Monoisotopic Mass: 196.0403406
• SMILES: c1(c(nc(cc1COC)C)Cl)C#N
• Canonical SMILES: COCc1cc(C)nc(c1C#N)Cl
• InChI: InChI=1S/C9H9ClN2O/c1-6-3-7(5-13-2)8(4-11)9(10)12-6/h3H,5H2,1-2H3
• InChIKey: GDXUBECJUMIXLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• IUPAC Traditional name: 2-chloro-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
• Synonyms: 2-chloro-4-(methoxymethyl)-6-methylnicotinonitrile

Database IDs

• PubChem SID: 162216259
• PubChem CID: 741117

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4430383
• LogD (pH = 7.4): 1.4430383
• Log P: 1.4430383
• Molar Refractivity: 51.6474 cm^3
• Polarizability: 19.376534 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true