5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid

C8H3F3N2O3 — CID 54488083

IUPAC5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)5-4(7(15)16)1-3(2-12)6(14)13-5/h1H,(H,13,14)(H,15,16)
InChIKeyXTTXOESMIJRABQ-UHFFFAOYSA-N
MW232.12 g/mol
LogP0.96
Rot. Bonds1

About 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid

5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (PubChem CID 54488083) has the molecular formula C8H3F3N2O3 and a molecular weight of 232.12 g/mol. Its IUPAC name is 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
PubChem CID54488083
Molecular FormulaC8H3F3N2O3
Molecular Weight232.12 g/mol
Exact Mass232.01
IUPAC Name5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
SMILESN#Cc1cc(C(=O)O)c(C(F)(F)F)[nH]c1=O
InChIInChI=1S/C8H3F3N2O3/c9-8(10,11)5-4(7(15)16)1-3(2-12)6(14)13-5/h1H,(H,13,14)(H,15,16)
InChIKeyXTTXOESMIJRABQ-UHFFFAOYSA-N
XLogP0.96
TPSA93.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.12
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid (CID 54488083) is 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is N#Cc1cc(C(=O)O)c(C(F)(F)F)[nH]c1=O.
What is the InChIKey of 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
The InChIKey is XTTXOESMIJRABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F3N2O3/c9-8(10,11)5-4(7(15)16)1-3(2-12)6(14)13-5/h1H,(H,13,14)(H,15,16).
What are the key properties of 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid?
5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid has a molecular weight of 232.12 g/mol, XLogP of 0.96, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-6-oxo-2-(trifluoromethyl)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 54488083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).