2-(4-formylphenoxy)pyridine-3-carbonitrile

• ChemBase ID: 122359
• Molecular Formular: C13H8N2O2
• Molecular Mass: 224.21482
• Monoisotopic Mass: 224.05857751
• SMILES: c1(c(C#N)cccn1)Oc1ccc(C=O)cc1
• Canonical SMILES: O=Cc1ccc(cc1)Oc1ncccc1C#N
• InChI: InChI=1S/C13H8N2O2/c14-8-11-2-1-7-15-13(11)17-12-5-3-10(9-16)4-6-12/h1-7,9H
• InChIKey: HZJHALFUHLQXBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-formylphenoxy)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(4-formylphenoxy)pyridine-3-carbonitrile
• Synonyms: 2-(4-formylphenoxy)nicotinonitrile

Database IDs

• PubChem SID: 162216712
• PubChem CID: 16394887

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4189167
• LogD (pH = 7.4): 2.4189167
• Log P: 2.4189167
• Molar Refractivity: 62.761 cm^3
• Polarizability: 23.487946 Å^3
• Polar Surface Area: 62.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true