5-(2-hydroxybenzoyl)-2-oxo-1-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 232176
• Molecular Formular: C16H14N2O3
• Molecular Mass: 282.29396
• Monoisotopic Mass: 282.10044232
• SMILES: c1(cn(c(=O)c(c1)C#N)C(C)C)C(=O)c1c(O)cccc1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C(C)C)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H14N2O3/c1-10(2)18-9-12(7-11(8-17)16(18)21)15(20)13-5-3-4-6-14(13)19/h3-7,9-10,19H,1-2H3
• InChIKey: HTVZJBMWJMMRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-hydroxybenzoyl)-2-oxo-1-(propan-2-yl)-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 5-(2-hydroxybenzoyl)-1-isopropyl-2-oxopyridine-3-carbonitrile
• Synonyms: 5-(2-Hydroxy-benzoyl)-1-isopropyl-2-oxo-1,2-dihydro-pyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD04621556
• PubChem SID: 164288086
• PubChem CID: 2393667

CALCULATED PROPERTIES

• Acid pKa: 7.282444
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3544505
• LogD (pH = 7.4): 2.001831
• Log P: 2.3615072
• Molar Refractivity: 78.9602 cm^3
• Polarizability: 29.253397 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.938

Product Information

• Purity: 95%