6-chloro-5-methoxypyridine-3-carbonitrile

• ChemBase ID: 90591
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: n1cc(cc(c1Cl)OC)C#N
• Canonical SMILES: COc1cc(C#N)cnc1Cl
• InChI: InChI=1S/C7H5ClN2O/c1-11-6-2-5(3-9)4-10-7(6)8/h2,4H,1H3
• InChIKey: CDFREORPCCHPKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-5-methoxypyridine-3-carbonitrile
• IUPAC Traditional name: 6-chloro-5-methoxypyridine-3-carbonitrile
• Synonyms: 6-Chloro-5-methoxypyridine-3-carbonitrile; 2-Chloro-5-cyano-3-methoxypyridine; 6-Chloro-5-methoxynicotinonitrile

Database IDs

• PubChem SID: 162104775
• PubChem CID: 53395594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2782202
• LogD (pH = 7.4): 1.2782202
• Log P: 1.2782202
• Molar Refractivity: 41.952 cm^3
• Polarizability: 15.786245 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold