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

C8H6F3NO3 — CID 178202153

IUPAC5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid
SMILESCC1=CC(C(=O)O)C(=O)N=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c1-3-2-4(7(14)15)6(13)12-5(3)8(9,10)11/h2,4H,1H3,(H,14,15)
InChIKeySHKIFZOKINCJBY-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.18
Rot. Bonds1

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

5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid (PubChem CID 178202153) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid
PubChem CID178202153
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Name5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid
SMILESCC1=CC(C(=O)O)C(=O)N=C1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c1-3-2-4(7(14)15)6(13)12-5(3)8(9,10)11/h2,4H,1H3,(H,14,15)
InChIKeySHKIFZOKINCJBY-UHFFFAOYSA-N
XLogP1.18
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid?
The IUPAC name of 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid (CID 178202153) is 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid is CC1=CC(C(=O)O)C(=O)N=C1C(F)(F)F.
What is the InChIKey of 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid?
The InChIKey is SHKIFZOKINCJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-3-2-4(7(14)15)6(13)12-5(3)8(9,10)11/h2,4H,1H3,(H,14,15).
What are the key properties of 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid?
5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid has a molecular weight of 221.13 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid is sourced from PubChem (CID 178202153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).