5-chloro-6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 44636
• Molecular Formular: C9H7ClN2O
• Molecular Mass: 194.61768
• Monoisotopic Mass: 194.02469053
• SMILES: c1(c([nH]c(=O)c(c1)C#N)C1CC1)Cl
• Canonical SMILES: N#Cc1cc(Cl)c([nH]c1=O)C1CC1
• InChI: InChI=1S/C9H7ClN2O/c10-7-3-6(4-11)9(13)12-8(7)5-1-2-5/h3,5H,1-2H2,(H,12,13)
• InChIKey: IJYDXVGPMQNYGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-6-cyclopropyl-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-chloro-6-cyclopropyl-2-oxo-1H-pyridine-3-carbonitrile
• Synonyms: 5-Chloro-6-cyclopropyl-2-oxo-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD11841029
• PubChem SID: 162049399
• PubChem CID: 36995551

CALCULATED PROPERTIES

• Acid pKa: 6.2629256
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9024701
• LogD (pH = 7.4): 0.20436482
• Log P: 0.96315897
• Molar Refractivity: 50.8276 cm^3
• Polarizability: 18.315836 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228 °C; 226-228°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%