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

• ChemBase ID: 250919
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(c(=O)c(cc(c1)C(=O)c1c(O)cccc1)C#N)C1CC1
• Canonical SMILES: N#Cc1cc(cn(c1=O)C1CC1)C(=O)c1ccccc1O
• InChI: InChI=1S/C16H12N2O3/c17-8-10-7-11(9-18(16(10)21)12-5-6-12)15(20)13-3-1-2-4-14(13)19/h1-4,7,9,12,19H,5-6H2
• InChIKey: RSIJAXCRUFLOAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxopyridine-3-carbonitrile
• Synonyms: 1-cyclopropyl-5-(2-hydroxybenzoyl)-2-oxo-1,2-dihydropyridine-3-carbonitrile

Database IDs

• MDL Number: MFCD08258504
• PubChem SID: 164306829
• PubChem CID: 7131632

CALCULATED PROPERTIES

• Acid pKa: 7.2824407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.046632
• LogD (pH = 7.4): 1.6940107
• Log P: 2.0536888
• Molar Refractivity: 77.004 cm^3
• Polarizability: 28.53283 Å^3
• Polar Surface Area: 81.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.454

Product Information

• Purity: 95%