6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile

• ChemBase ID: 6308
• Molecular Formular: C18H11BrN2O2
• Molecular Mass: 367.19614
• Monoisotopic Mass: 366.0003896
• SMILES: c1cc(c(cc1Br)c1[nH]c(=O)c(c(c1)c1ccccc1)C#N)O
• Canonical SMILES: N#Cc1c(=O)[nH]c(cc1c1ccccc1)c1cc(Br)ccc1O
• InChI: InChI=1S/C18H11BrN2O2/c19-12-6-7-17(22)14(8-12)16-9-13(11-4-2-1-3-5-11)15(10-20)18(23)21-16/h1-9,22H,(H,21,23)
• InChIKey: SVSYJTYGPLVUOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1,2-dihydropyridine-3-carbonitrile
• IUPAC Traditional name: 6-(5-bromo-2-hydroxyphenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
• Synonyms: 6-(5-BROMO-2-HYDROXYPHENYL)-2-OXO-4-PHENYL-1,2-DIHYDROPYRIDINE-3-CARBONITRILE

Database IDs

• PubChem SID: 162103416
• PubChem CID: 1235170

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8701954
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.091439
• LogD (pH = 7.4): 2.5397482
• Log P: 3.1077108
• Molar Refractivity: 92.7627 cm^3
• Polarizability: 34.29368 Å^3
• Polar Surface Area: 73.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.01
• LOG S: -4.81
• Solubility (Water): 5.67e-03 g/l

DETAILS

DrugBank - DB08705

Drug information: experimental