6-cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 41092
• Molecular Formular: C10H7F3N2O
• Molecular Mass: 228.1705896
• Monoisotopic Mass: 228.05104751
• SMILES: c1c([nH]c(=O)c(c1C(F)(F)F)C#N)C1CC1
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1C(F)(F)F)C1CC1
• InChI: InChI=1S/C10H7F3N2O/c11-10(12,13)7-3-8(5-1-2-5)15-9(16)6(7)4-14/h3,5H,1-2H2,(H,15,16)
• InChIKey: ZCDZVNUZVPVCST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-cyclopropyl-2-oxo-4-(trifluoromethyl)-1H-pyridine-3-carbonitrile
• Synonyms: 6-Cyclopropyl-2-oxo-4-(trifluoromethyl)-1,2-dihydro-3-pyridinecarbonitrile

Database IDs

• MDL Number: MFCD04125115
• PubChem SID: 162045855
• PubChem CID: 4302841

CALCULATED PROPERTIES

• Acid pKa: 5.3746386
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7556605
• LogD (pH = 7.4): 0.1498431
• Log P: 1.0623509
• Molar Refractivity: 51.3259 cm^3
• Polarizability: 17.777822 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 232 °C; 229-232°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%