methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

C8H6F3NO3 — CID 118704470

IUPACmethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-2-4(8(9,10)11)3-12-6(5)13/h2-3H,1H3,(H,12,13)
InChIKeyIHEIGXVJDBWJBT-UHFFFAOYSA-N
MW221.13 g/mol
LogP1.18
Rot. Bonds1

About methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate

methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (PubChem CID 118704470) has the molecular formula C8H6F3NO3 and a molecular weight of 221.13 g/mol. Its IUPAC name is methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
PubChem CID118704470
Molecular FormulaC8H6F3NO3
Molecular Weight221.13 g/mol
Exact Mass221.03
IUPAC Namemethyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c[nH]c1=O
InChIInChI=1S/C8H6F3NO3/c1-15-7(14)5-2-4(8(9,10)11)3-12-6(5)13/h2-3H,1H3,(H,12,13)
InChIKeyIHEIGXVJDBWJBT-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 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate (CID 118704470) is methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)c[nH]c1=O.
What is the InChIKey of methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
The InChIKey is IHEIGXVJDBWJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO3/c1-15-7(14)5-2-4(8(9,10)11)3-12-6(5)13/h2-3H,1H3,(H,12,13).
What are the key properties of methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate?
methyl 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-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 2-oxo-5-(trifluoromethyl)-1H-pyridine-3-carboxylate is sourced from PubChem (CID 118704470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).