4-chloro-2-methoxypyridine-3-carbonitrile

• ChemBase ID: 309842
• Molecular Formular: C7H5ClN2O
• Molecular Mass: 168.5804
• Monoisotopic Mass: 168.00904047
• SMILES: c1(c(nccc1Cl)OC)C#N
• Canonical SMILES: COc1nccc(c1C#N)Cl
• InChI: InChI=1S/C7H5ClN2O/c1-11-7-5(4-9)6(8)2-3-10-7/h2-3H,1H3
• InChIKey: HIDUGVUFJNHNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1008451-56-6
• MDL Number: MFCD14585278

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6525004
• LogD (pH = 7.4): 1.6525005
• Log P: 1.6525005
• Molar Refractivity: 41.2042 cm^3
• Polarizability: 15.73452 Å^3
• Polar Surface Area: 45.91 Å^2