methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate

C8H6F3NO3 — CID 156592034

IUPACmethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N=CC1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)4-2-6(13)12-3-5(4)8(9,10)11/h2-3,5H,1H3
InChIKeyGXBROUBAQSHFHT-UHFFFAOYSA-N
MW221.13 g/mol
LogP0.88
Rot. Bonds1

About methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate

methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate (PubChem CID 156592034) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
PubChem CID156592034
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate
SMILESCOC(=O)C1=CC(=O)N=CC1C(F)(F)F
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)4-2-6(13)12-3-5(4)8(9,10)11/h2-3,5H,1H3
InChIKeyGXBROUBAQSHFHT-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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The IUPAC name of methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate (CID 156592034) is methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate.
What is the SMILES notation for methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The canonical SMILES for methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate is COC(=O)C1=CC(=O)N=CC1C(F)(F)F.
What is the InChIKey of methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
The InChIKey is GXBROUBAQSHFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7(14)4-2-6(13)12-3-5(4)8(9,10)11/h2-3,5H,1H3.
What are the key properties of methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate?
methyl 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-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 6-oxo-3-(trifluoromethyl)-3H-pyridine-4-carboxylate is sourced from PubChem (CID 156592034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).