2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid

C13H9F3N2O4 — CID 155595220

IUPAC2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(-c2cccnc2OCC(F)(F)F)c1=O
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)7-22-10-9(4-1-5-17-10)18-6-2-3-8(11(18)19)12(20)21/h1-6H,7H2,(H,20,21)
InChIKeyJIGRIJQVFIZNJJ-UHFFFAOYSA-N
MW314.22 g/mol
LogP1.87
Rot. Bonds4

About 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid

2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 155595220) has the molecular formula C13H9F3N2O4 and a molecular weight of 314.22 g/mol. Its IUPAC name is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID155595220
Molecular FormulaC13H9F3N2O4
Molecular Weight314.22 g/mol
Exact Mass314.05
IUPAC Name2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1cccn(-c2cccnc2OCC(F)(F)F)c1=O
InChIInChI=1S/C13H9F3N2O4/c14-13(15,16)7-22-10-9(4-1-5-17-10)18-6-2-3-8(11(18)19)12(20)21/h1-6H,7H2,(H,20,21)
InChIKeyJIGRIJQVFIZNJJ-UHFFFAOYSA-N
XLogP1.87
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.22
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid (CID 155595220) is 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid is O=C(O)c1cccn(-c2cccnc2OCC(F)(F)F)c1=O.
What is the InChIKey of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is JIGRIJQVFIZNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N2O4/c14-13(15,16)7-22-10-9(4-1-5-17-10)18-6-2-3-8(11(18)19)12(20)21/h1-6H,7H2,(H,20,21).
What are the key properties of 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid?
2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 314.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1-[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 155595220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).