methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate

C8H6F3NO3 — CID 176571279

IUPACmethyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-2-3-6(13)12(4-5)8(9,10)11/h2-4H,1H3
InChIKeyDRGWVIGRKXHIQO-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.11
Rot. Bonds1

About methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate

methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 176571279) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID176571279
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(C(F)(F)F)c1
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-2-3-6(13)12(4-5)8(9,10)11/h2-4H,1H3
InChIKeyDRGWVIGRKXHIQO-UHFFFAOYSA-N
XLogP1.11
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.13
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate (CID 176571279) is methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1ccc(=O)n(C(F)(F)F)c1.
What is the InChIKey of methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is DRGWVIGRKXHIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7(14)5-2-3-6(13)12(4-5)8(9,10)11/h2-4H,1H3.
What are the key properties of methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate?
methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 221.13 g/mol, XLogP of 1.11, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-1-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 176571279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).