methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate

C8H6F3NO3 — CID 72747594

IUPACmethyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate
SMILESCOC(=O)C1C=CC(C(F)(F)F)=NC1=O
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)4-2-3-5(8(9,10)11)12-6(4)13/h2-4H,1H3
InChIKeyZYFUQDZLMRSSML-UHFFFAOYSA-N
MW221.13 g/mol
LogP0.88
Rot. Bonds1

About methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate

methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate (PubChem CID 72747594) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate
PubChem CID72747594
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate
SMILESCOC(=O)C1C=CC(C(F)(F)F)=NC1=O
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)4-2-3-5(8(9,10)11)12-6(4)13/h2-4H,1H3
InChIKeyZYFUQDZLMRSSML-UHFFFAOYSA-N
XLogP0.88
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-methoxyphenyl)-(4-methylphenyl)methyl]-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 171903937
methyl 1-methoxy-5-(trifluoromethyl)-2H-pyridine-2-carboxylate
CID 150603743
5-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylic acid
CID 178202153
tetramethyl cyclohexa-2,5-diene-1,2,3,4-tetracarboxylate
CID 101243540
methyl 4-oxo-3H-pyridine-3-carboxylate
CID 70478901
4-methyl-2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxamide
CID 72726621
methyl 7-fluoro-1H-indene-1-carboxylate
CID 175481082
methyl 3-methyl-6-oxocyclohexa-2,4-diene-1-carboxylate
CID 123992707
2-methyl-5-(trifluoromethyl)-2H-pyrrole
CID 147083581
methyl (2R)-4-(trifluoromethyl)-2,5-dihydro-1H-pyrrole-2-carboxylate;hydrochloride
CID 68686284
4-oxo-2-(trifluoromethyl)-5H-pyrimidine-5-carboxylic acid
CID 76845644
methyl 4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-6-sulfonylcyclohexa-2,4-diene-1-carboxylate
CID 141417275

Frequently Asked Questions

What is the IUPAC name of methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate (CID 72747594) is methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate is COC(=O)C1C=CC(C(F)(F)F)=NC1=O.
What is the InChIKey of methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate?
The InChIKey is ZYFUQDZLMRSSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-3-5(8(9,10)11)12-6(4)13/h2-4H,1H3.
What are the key properties of methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate?
methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate has a molecular weight of 221.13 g/mol, XLogP of 0.88, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-oxo-6-(trifluoromethyl)-3H-pyridine-3-carboxylate is sourced from PubChem (CID 72747594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).