2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonitrile

• ChemBase ID: 236742
• Molecular Formular: C10H8N2O
• Molecular Mass: 172.18332
• Monoisotopic Mass: 172.06366289
• SMILES: N1c2c(cc(C#N)cc2)CCC1=O
• Canonical SMILES: N#Cc1ccc2c(c1)CCC(=O)N2
• InChI: InChI=1S/C10H8N2O/c11-6-7-1-3-9-8(5-7)2-4-10(13)12-9/h1,3,5H,2,4H2,(H,12,13)
• InChIKey: JLJAWZROXAVJMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonitrile
• IUPAC Traditional name: 2-oxo-3,4-dihydro-1H-quinoline-6-carbonitrile
• Synonyms: 2-oxo-1,2,3,4-tetrahydroquinoline-6-carbonitrile

Database IDs

• MDL Number: MFCD13179482
• PubChem SID: 164292652
• PubChem CID: 15270576

CALCULATED PROPERTIES

• Acid pKa: 13.618988
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.372715
• LogD (pH = 7.4): 1.3727148
• Log P: 1.372715
• Molar Refractivity: 49.9075 cm^3
• Polarizability: 18.147509 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.327

Product Information

• Purity: 95%