5-hydroxyquinoline-8-carbonitrile

• ChemBase ID: 288658
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: N#Cc1c2ncccc2c(O)cc1
• Canonical SMILES: N#Cc1ccc(c2c1nccc2)O
• InChI: InChI=1S/C10H6N2O/c11-6-7-3-4-9(13)8-2-1-5-12-10(7)8/h1-5,13H
• InChIKey: WKAGWFVSIHNGOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxyquinoline-8-carbonitrile
• IUPAC Traditional name: 5-hydroxyquinoline-8-carbonitrile
• Synonyms: 5-Hydroxyquinoline-8-carbonitrile

Database IDs

• CAS Number: 936345-80-1
• PubChem SID: 180674189
• PubChem CID: 57345838

CALCULATED PROPERTIES

• Acid pKa: 6.778324
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6585425
• LogD (pH = 7.4): 0.97941434
• Log P: 1.6834314
• Molar Refractivity: 47.6818 cm^3
• Polarizability: 19.399128 Å^3
• Polar Surface Area: 56.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%