2-oxo-1,2-dihydroquinoline-4-carbonitrile

• ChemBase ID: 238125
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(cc(=O)[nH]c2c1cccc2)C#N
• Canonical SMILES: N#Cc1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C10H6N2O/c11-6-7-5-10(13)12-9-4-2-1-3-8(7)9/h1-5H,(H,12,13)
• InChIKey: TZODUPRQADKKSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-4-carbonitrile
• IUPAC Traditional name: 2-oxo-1H-quinoline-4-carbonitrile
• Synonyms: 2-oxo-1,2-dihydroquinoline-4-carbonitrile

Database IDs

• MDL Number: MFCD08705684
• PubChem SID: 164294035
• PubChem CID: 12353661

CALCULATED PROPERTIES

• Acid pKa: 13.259661
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3128451
• LogD (pH = 7.4): 1.3128445
• Log P: 1.3128451
• Molar Refractivity: 50.2577 cm^3
• Polarizability: 17.826096 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.7

Product Information

• Purity: 95%