methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate

C8H6F3NO3 — CID 91926529

IUPACmethyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-3-2-4(6(13)12-5)8(9,10)11/h2-3H,1H3,(H,12,13)
InChIKeyFJEYGEVJSFSXIO-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.18
Rot. Bonds1

About methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate

methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate (PubChem CID 91926529) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
PubChem CID91926529
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate
SMILESCOC(=O)c1ccc(C(F)(F)F)c(=O)[nH]1
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-3-2-4(6(13)12-5)8(9,10)11/h2-3H,1H3,(H,12,13)
InChIKeyFJEYGEVJSFSXIO-UHFFFAOYSA-N
XLogP1.18
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
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 ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The IUPAC name of methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate (CID 91926529) is methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The canonical SMILES for methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate is COC(=O)c1ccc(C(F)(F)F)c(=O)[nH]1.
What is the InChIKey of methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
The InChIKey is FJEYGEVJSFSXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7(14)5-3-2-4(6(13)12-5)8(9,10)11/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate?
methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate has a molecular weight of 221.13 g/mol, XLogP of 1.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-5-(trifluoromethyl)-1H-pyridine-2-carboxylate is sourced from PubChem (CID 91926529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).