1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 231493
• Molecular Formular: C16H11FN2O3
• Molecular Mass: 298.2685432
• Monoisotopic Mass: 298.07537044
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(ccc(c1)F)O)C#N)C1CC1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CC1)C(=O)c1cc(F)ccc1O
• InChI: InChI=1S/C16H11FN2O3/c17-11-1-4-14(20)13(6-11)15(21)10-5-9(7-18)16(22)19(8-10)12-2-3-12/h1,4-6,8,12,20H,2-3H2
• InChIKey: SIJZAEXRXMJTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-cyclopropyl-5-(5-fluoro-2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-Cyclopropyl-5-(5-fluoro-2-hydroxy-benzoyl)-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD03973161
• PubChem SID: 164287403
• PubChem CID: 2414364

CALCULATED PROPERTIES

• Acid pKa: 7.0071273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1831837
• LogD (pH = 7.4): 1.6635973
• Log P: 2.1963906
• Molar Refractivity: 77.2204 cm^3
• Polarizability: 28.264994 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.704

Product Information

• Purity: 95%