4-oxo-1,4-dihydroquinoline-3-carbonitrile

• ChemBase ID: 268815
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(c(=O)c2c([nH]c1)cccc2)C#N
• Canonical SMILES: N#Cc1c[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C10H6N2O/c11-5-7-6-12-9-4-2-1-3-8(9)10(7)13/h1-4,6H,(H,12,13)
• InChIKey: RBNLMAXLHADNEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 4-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 4-oxo-1,4-dihydroquinoline-3-carbonitrile

Database IDs

• MDL Number: MFCD00957040
• PubChem SID: 164324725
• PubChem CID: 3539349

CALCULATED PROPERTIES

• Acid pKa: 7.251095
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7545363
• LogD (pH = 7.4): 1.4094211
• Log P: 1.7617886
• Molar Refractivity: 50.0723 cm^3
• Polarizability: 17.752312 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.025

Product Information

• Purity: 95%