5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid

C8H5ClF3NO3 — CID 84729312

IUPAC5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C8H5ClF3NO3/c1-13-5(7(15)16)3(8(10,11)12)2-4(9)6(13)14/h2H,1H3,(H,15,16)
InChIKeyJXQPUKRWTYOGIQ-UHFFFAOYSA-N
MW255.58 g/mol
LogP1.76
Rot. Bonds1

About 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid

5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid (PubChem CID 84729312) has the molecular formula C8H5ClF3NO3 and a molecular weight of 255.58 g/mol. Its IUPAC name is 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid
PubChem CID84729312
Molecular FormulaC8H5ClF3NO3
Molecular Weight255.58 g/mol
Exact Mass254.99
IUPAC Name5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid
SMILESCn1c(C(=O)O)c(C(F)(F)F)cc(Cl)c1=O
InChIInChI=1S/C8H5ClF3NO3/c1-13-5(7(15)16)3(8(10,11)12)2-4(9)6(13)14/h2H,1H3,(H,15,16)
InChIKeyJXQPUKRWTYOGIQ-UHFFFAOYSA-N
XLogP1.76
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.58
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-chloro-2-oxo-5-(trifluoromethyl)pyridin-1(2H)-yl]acetic acid
CID 2463145
2-[3-Chloro-5-(difluoromethyl)-2-oxopyridin-1-yl]acetic acid
CID 135364076
2-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-2-methylpropanoic acid
CID 82032105
2-[3-Chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]propanoic acid
CID 82143354
1-Methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 84724729
5-Amino-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid
CID 84727216
5-chloro-6-oxo-3-(trifluoromethyl)-1H-pyridine-2-carboxylic acid
CID 84728186
5-chloro-4-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130072673
5-chloro-3-(difluoromethyl)-6-oxo-1H-pyridine-2-carboxylic acid
CID 130072679
5-Chloro-1,3-dimethyl-6-oxopyridine-2-carboxylic acid
CID 84721383
5-Chloro-3-ethyl-1-methyl-6-oxopyridine-2-carboxylic acid
CID 84723805
5-Chloro-3-cyclopropyl-1-methyl-6-oxopyridine-2-carboxylic acid
CID 84725957

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The IUPAC name of 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid (CID 84729312) is 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid.
What is the SMILES notation for 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The canonical SMILES for 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid is Cn1c(C(=O)O)c(C(F)(F)F)cc(Cl)c1=O.
What is the InChIKey of 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid?
The InChIKey is JXQPUKRWTYOGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClF3NO3/c1-13-5(7(15)16)3(8(10,11)12)2-4(9)6(13)14/h2H,1H3,(H,15,16).
What are the key properties of 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid?
5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid has a molecular weight of 255.58 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-methyl-6-oxo-3-(trifluoromethyl)pyridine-2-carboxylic acid is sourced from PubChem (CID 84729312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).