2-chloro-6-(3,5-dichlorophenoxy)pyridine-4-carbonitrile

• ChemBase ID: 86680
• Molecular Formular: C12H5Cl3N2O
• Molecular Mass: 299.5399
• Monoisotopic Mass: 297.94674583
• SMILES: n1c(cc(cc1Cl)C#N)Oc1cc(cc(c1)Cl)Cl
• Canonical SMILES: N#Cc1cc(Oc2cc(Cl)cc(c2)Cl)nc(c1)Cl
• InChI: InChI=1S/C12H5Cl3N2O/c13-8-3-9(14)5-10(4-8)18-12-2-7(6-16)1-11(15)17-12/h1-5H
• InChIKey: BSSNRWIZOKSHLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-(3,5-dichlorophenoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-chloro-6-(3,5-dichlorophenoxy)pyridine-4-carbonitrile
• Synonyms: 2-chloro-6-(3,5-dichlorophenoxy)isonicotinonitrile

Database IDs

• MDL Number: MFCD00221262
• PubChem SID: 162073796
• PubChem CID: 2799857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7387257
• LogD (pH = 7.4): 4.7387257
• Log P: 4.7387257
• Molar Refractivity: 71.6527 cm^3
• Polarizability: 27.37213 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true