2-oxo-1,2-dihydroquinoline-3-carbonitrile

• ChemBase ID: 44060
• Molecular Formular: C10H6N2O
• Molecular Mass: 170.16744
• Monoisotopic Mass: 170.04801282
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C#N
• Canonical SMILES: N#Cc1cc2ccccc2[nH]c1=O
• InChI: InChI=1S/C10H6N2O/c11-6-8-5-7-3-1-2-4-9(7)12-10(8)13/h1-5H,(H,12,13)
• InChIKey: WNRMLIGSXULUPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-1,2-dihydroquinoline-3-carbonitrile
• IUPAC Traditional name: 2-oxo-1H-quinoline-3-carbonitrile
• Synonyms: 2-Oxo-1,2-dihydro-3-quinolinecarbonitrile; 1,2-Dihydro-2-oxoquinoline-3-carbonitrile; 2-oxo-1,2-dihydroquinoline-3-carbonitrile

Database IDs

• CAS Number: 36926-82-6
• MDL Number: MFCD02175936
• PubChem SID: 162048823
• PubChem CID: 2764577

CALCULATED PROPERTIES

• Acid pKa: 12.550099
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4090009
• LogD (pH = 7.4): 1.408998
• Log P: 1.409001
• Molar Refractivity: 50.3328 cm^3
• Polarizability: 17.831532 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 314 - 318 °C; 314-318°C; 327 - 329°C
• Hydrophobicity(logP): 0.7

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 90%; >95%; 95%