2-(4-bromophenoxy)-6-chloropyridine-4-carbonitrile

• ChemBase ID: 86679
• Molecular Formular: C12H6BrClN2O
• Molecular Mass: 309.54584
• Monoisotopic Mass: 307.9352025
• SMILES: n1c(cc(cc1Cl)C#N)Oc1ccc(cc1)Br
• Canonical SMILES: N#Cc1cc(Oc2ccc(cc2)Br)nc(c1)Cl
• InChI: InChI=1S/C12H6BrClN2O/c13-9-1-3-10(4-2-9)17-12-6-8(7-15)5-11(14)16-12/h1-6H
• InChIKey: ZPSNEQNGQDETFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenoxy)-6-chloropyridine-4-carbonitrile
• IUPAC Traditional name: 2-(4-bromophenoxy)-6-chloropyridine-4-carbonitrile
• Synonyms: 2-(4-bromophenoxy)-6-chloroisonicotinonitrile

Database IDs

• MDL Number: MFCD00221261
• PubChem SID: 162073795
• PubChem CID: 2799855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.299389
• LogD (pH = 7.4): 4.299389
• Log P: 4.299389
• Molar Refractivity: 69.6659 cm^3
• Polarizability: 26.387436 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true