4-oxo-1,4-dihydroquinoline-7-carbonitrile

• ChemBase ID: 292354
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: O=c1cc[nH]c2c1ccc(c2)C#N
• Canonical SMILES: N#Cc1ccc2c(c1)[nH]ccc2=O
• InChI: InChI=1S/C10H6N2O/c11-6-7-1-2-8-9(5-7)12-4-3-10(8)13/h1-5H,(H,12,13)
• InChIKey: RLPFPQFPWYYNOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1,4-dihydroquinoline-7-carbonitrile
• IUPAC Traditional name: 4-oxo-1H-quinoline-7-carbonitrile
• Synonyms: 4-Oxo-1,4-dihydroquinoline-7-carbonitrile

Database IDs

• CAS Number: 1186230-86-3
• PubChem SID: 180677885
• PubChem CID: 49757962

CALCULATED PROPERTIES

• Acid pKa: 10.596845
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8060257
• LogD (pH = 7.4): 1.8060261
• Log P: 1.8060261
• Molar Refractivity: 50.7403 cm^3
• Polarizability: 17.899021 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%