2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid

C8H6F3NO4 — CID 118810550

IUPAC2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]cc(OC(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C8H6F3NO4/c1-3-5(7(14)15)6(13)4(2-12-3)16-8(9,10)11/h2H,1H3,(H,12,13)(H,14,15)
InChIKeyPPHSDJINACUEAC-UHFFFAOYSA-N
MW237.13 g/mol
LogP1.28
Rot. Bonds2

About 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid

2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (PubChem CID 118810550) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
PubChem CID118810550
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid
SMILESCc1[nH]cc(OC(F)(F)F)c(=O)c1C(=O)O
InChIInChI=1S/C8H6F3NO4/c1-3-5(7(14)15)6(13)4(2-12-3)16-8(9,10)11/h2H,1H3,(H,12,13)(H,14,15)
InChIKeyPPHSDJINACUEAC-UHFFFAOYSA-N
XLogP1.28
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid (CID 118810550) is 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is Cc1[nH]cc(OC(F)(F)F)c(=O)c1C(=O)O.
What is the InChIKey of 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
The InChIKey is PPHSDJINACUEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c1-3-5(7(14)15)6(13)4(2-12-3)16-8(9,10)11/h2H,1H3,(H,12,13)(H,14,15).
What are the key properties of 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid?
2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid has a molecular weight of 237.13 g/mol, XLogP of 1.28, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-oxo-5-(trifluoromethoxy)-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 118810550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).