1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

C10H10F3NO5 — CID 118949022

IUPAC1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cccc(C(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9NO3.C2HF3O2/c1-2-9-5-3-4-6(7(9)10)8(11)12;3-2(4,5)1(6)7/h3-5H,2H2,1H3,(H,11,12);(H,6,7)
InChIKeyXFKVBGGIMKAPOI-UHFFFAOYSA-N
MW281.19 g/mol
LogP1.20
Rot. Bonds2

About 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid

1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 118949022) has the molecular formula C10H10F3NO5 and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID118949022
Molecular FormulaC10H10F3NO5
Molecular Weight281.19 g/mol
Exact Mass281.05
IUPAC Name1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCCn1cccc(C(=O)O)c1=O.O=C(O)C(F)(F)F
InChIInChI=1S/C8H9NO3.C2HF3O2/c1-2-9-5-3-4-6(7(9)10)8(11)12;3-2(4,5)1(6)7/h3-5H,2H2,1H3,(H,11,12);(H,6,7)
InChIKeyXFKVBGGIMKAPOI-UHFFFAOYSA-N
XLogP1.20
TPSA96.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 118949022) is 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is CCn1cccc(C(=O)O)c1=O.O=C(O)C(F)(F)F.
What is the InChIKey of 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is XFKVBGGIMKAPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C2HF3O2/c1-2-9-5-3-4-6(7(9)10)8(11)12;3-2(4,5)1(6)7/h3-5H,2H2,1H3,(H,11,12);(H,6,7).
What are the key properties of 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid?
1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 281.19 g/mol, XLogP of 1.20, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-oxopyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118949022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).