1-phenyl-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 804750
• Molecular Formular: C13H9NO2
• Molecular Mass: 211.21606
• Monoisotopic Mass: 211.06332853
• SMILES: C(=O)(C(=O)c1cnccc1)c1ccccc1
• Canonical SMILES: O=C(C(=O)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C13H9NO2/c15-12(10-5-2-1-3-6-10)13(16)11-7-4-8-14-9-11/h1-9H
• InChIKey: XSOGGPTVKLKMAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-phenyl-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 1-PHENYL-2-(PYRIDIN-3-YL)ETHANE-1,2-DIONE

Database IDs

• CAS Number: 23826-56-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0231934
• LogD (pH = 7.4): 2.0270052
• Log P: 2.027054
• Molar Refractivity: 59.9159 cm^3
• Polarizability: 22.801458 Å^3
• Polar Surface Area: 47.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%