methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

C9H7ClF3NO3 — CID 122513267

IUPACmethyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO3/c1-17-8(16)5-2-6(10)7(15)14(3-5)4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyZRMJUBNEIKBUJO-UHFFFAOYSA-N
MW269.61 g/mol
LogP1.85
Rot. Bonds2

About methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate

methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (PubChem CID 122513267) has the molecular formula C9H7ClF3NO3 and a molecular weight of 269.61 g/mol. Its IUPAC name is methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
PubChem CID122513267
Molecular FormulaC9H7ClF3NO3
Molecular Weight269.61 g/mol
Exact Mass269.01
IUPAC Namemethyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(Cl)c(=O)n(CC(F)(F)F)c1
InChIInChI=1S/C9H7ClF3NO3/c1-17-8(16)5-2-6(10)7(15)14(3-5)4-9(11,12)13/h2-3H,4H2,1H3
InChIKeyZRMJUBNEIKBUJO-UHFFFAOYSA-N
XLogP1.85
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.61
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate (CID 122513267) is methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is COC(=O)c1cc(Cl)c(=O)n(CC(F)(F)F)c1.
What is the InChIKey of methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
The InChIKey is ZRMJUBNEIKBUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClF3NO3/c1-17-8(16)5-2-6(10)7(15)14(3-5)4-9(11,12)13/h2-3H,4H2,1H3.
What are the key properties of methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate?
methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate has a molecular weight of 269.61 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-6-oxo-1-(2,2,2-trifluoroethyl)pyridine-3-carboxylate is sourced from PubChem (CID 122513267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).