methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate

C9H8F3NO3 — CID 138966349

IUPACmethyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c(=O)n(C)c1
InChIInChI=1S/C9H8F3NO3/c1-13-4-5(8(15)16-2)3-6(7(13)14)9(10,11)12/h3-4H,1-2H3
InChIKeyGWBAAHQAEOKGNX-UHFFFAOYSA-N
MW235.16 g/mol
LogP1.19
Rot. Bonds1

About methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate

methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 138966349) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate
PubChem CID138966349
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Namemethyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate
SMILESCOC(=O)c1cc(C(F)(F)F)c(=O)n(C)c1
InChIInChI=1S/C9H8F3NO3/c1-13-4-5(8(15)16-2)3-6(7(13)14)9(10,11)12/h3-4H,1-2H3
InChIKeyGWBAAHQAEOKGNX-UHFFFAOYSA-N
XLogP1.19
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate?
The IUPAC name of methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate (CID 138966349) is methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate is COC(=O)c1cc(C(F)(F)F)c(=O)n(C)c1.
What is the InChIKey of methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate?
The InChIKey is GWBAAHQAEOKGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO3/c1-13-4-5(8(15)16-2)3-6(7(13)14)9(10,11)12/h3-4H,1-2H3.
What are the key properties of methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate?
methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 235.16 g/mol, XLogP of 1.19, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-6-oxo-5-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 138966349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).