methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

C11H10F3NO4 — CID 170948560

IUPACmethyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C11H10F3NO4/c1-6(16)7-3-8(10(18)19-2)9(17)15(4-7)5-11(12,13)14/h3-4H,5H2,1-2H3
InChIKeyLWLADCDJEQYBHT-UHFFFAOYSA-N
MW277.20 g/mol
LogP1.40
Rot. Bonds3

About methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (PubChem CID 170948560) has the molecular formula C11H10F3NO4 and a molecular weight of 277.20 g/mol. Its IUPAC name is methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
PubChem CID170948560
Molecular FormulaC11H10F3NO4
Molecular Weight277.20 g/mol
Exact Mass277.06
IUPAC Namemethyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(C)=O)cn(CC(F)(F)F)c1=O
InChIInChI=1S/C11H10F3NO4/c1-6(16)7-3-8(10(18)19-2)9(17)15(4-7)5-11(12,13)14/h3-4H,5H2,1-2H3
InChIKeyLWLADCDJEQYBHT-UHFFFAOYSA-N
XLogP1.40
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.20
LogP ≤ 51.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (CID 170948560) is methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(C)=O)cn(CC(F)(F)F)c1=O.
What is the InChIKey of methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The InChIKey is LWLADCDJEQYBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3NO4/c1-6(16)7-3-8(10(18)19-2)9(17)15(4-7)5-11(12,13)14/h3-4H,5H2,1-2H3.
What are the key properties of methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate has a molecular weight of 277.20 g/mol, XLogP of 1.40, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-acetyl-2-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 170948560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).