(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate

C8H4F3NO5 — CID 140668851

IUPAC(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cccn(O)c1=O
InChIInChI=1S/C8H4F3NO5/c9-8(10,11)7(15)17-6(14)4-2-1-3-12(16)5(4)13/h1-3,16H
InChIKeyFZBYLEVRNRSPCH-UHFFFAOYSA-N
MW251.12 g/mol
LogP0.33
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate

(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate (PubChem CID 140668851) has the molecular formula C8H4F3NO5 and a molecular weight of 251.12 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate
PubChem CID140668851
Molecular FormulaC8H4F3NO5
Molecular Weight251.12 g/mol
Exact Mass251.00
IUPAC Name(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1cccn(O)c1=O
InChIInChI=1S/C8H4F3NO5/c9-8(10,11)7(15)17-6(14)4-2-1-3-12(16)5(4)13/h1-3,16H
InChIKeyFZBYLEVRNRSPCH-UHFFFAOYSA-N
XLogP0.33
TPSA85.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate (CID 140668851) is (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate is O=C(OC(=O)C(F)(F)F)c1cccn(O)c1=O.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate?
The InChIKey is FZBYLEVRNRSPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4F3NO5/c9-8(10,11)7(15)17-6(14)4-2-1-3-12(16)5(4)13/h1-3,16H.
What are the key properties of (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate?
(2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate has a molecular weight of 251.12 g/mol, XLogP of 0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-hydroxy-2-oxopyridine-3-carboxylate is sourced from PubChem (CID 140668851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).