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

• ChemBase ID: 804756
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(C(=O)c1cnccc1)c1c(cccc1)OC
• Canonical SMILES: COc1ccccc1C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C14H11NO3/c1-18-12-7-3-2-6-11(12)14(17)13(16)10-5-4-8-15-9-10/h2-9H,1H3
• InChIKey: VWJYQQRAPODDNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196154-29-6

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.865537
• LogD (pH = 7.4): 1.8693341
• Log P: 1.8693829
• Molar Refractivity: 66.3791 cm^3
• Polarizability: 25.325989 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%