1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid

C9H9F3NO3+ — CID 123188448

IUPAC1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)C(=O)C(C(=O)O)=CC=C1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-13(2)6(9(10,11)12)4-3-5(7(13)14)8(15)16/h3-4H,1-2H3/p+1
InChIKeyIZDLLTXYEAYBHC-UHFFFAOYSA-O
MW236.17 g/mol
LogP1.06
Rot. Bonds1

About 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid

1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid (PubChem CID 123188448) has the molecular formula C9H9F3NO3+ and a molecular weight of 236.17 g/mol. Its IUPAC name is 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid
PubChem CID123188448
Molecular FormulaC9H9F3NO3+
Molecular Weight236.17 g/mol
Exact Mass236.05
IUPAC Name1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid
SMILESC[N+]1(C)C(=O)C(C(=O)O)=CC=C1C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c1-13(2)6(9(10,11)12)4-3-5(7(13)14)8(15)16/h3-4H,1-2H3/p+1
InChIKeyIZDLLTXYEAYBHC-UHFFFAOYSA-O
XLogP1.06
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.17
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1,4,6-Trimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 6501006
1,6-Dimethyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CID 14998715
2-Hydroxy-6-(trifluoromethyl)nicotinic acid
CID 2775116
5-Bromo-1,6-dimethyl-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 86775638
6-Isopropyl-1-methyl-2-oxo-1,2-dihydro-3-pyridinecarboxylic acid
CID 37134583
1,4-Dimethyl-2-oxo-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 22382023
7-Fluoro-4-oxoquinolizine-3-carboxylic acid
CID 56608262
1-Fluoro-4-oxoquinolizine-3-carboxylic acid
CID 56610835
7-Fluoro-9-methyl-4-oxoquinolizine-3-carboxylic acid
CID 56619265
5-Fluoro-1,6-dimethyl-4-hydroxy-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 57672122
5-Fluoro-1-Isopropyl-6-Methyl-2-oxo-1,2-Dihydropyridine-3-Carboxylic Acid
CID 59255056
1-(2,2-Difluoroethyl)-2-oxo-1,2-dihydropyridine-3-carboxylic acid
CID 63937616

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid?
The IUPAC name of 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid (CID 123188448) is 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid.
What is the SMILES notation for 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid?
The canonical SMILES for 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid is C[N+]1(C)C(=O)C(C(=O)O)=CC=C1C(F)(F)F.
What is the InChIKey of 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid?
The InChIKey is IZDLLTXYEAYBHC-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H8F3NO3/c1-13(2)6(9(10,11)12)4-3-5(7(13)14)8(15)16/h3-4H,1-2H3/p+1.
What are the key properties of 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid?
1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid has a molecular weight of 236.17 g/mol, XLogP of 1.06, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-2-oxo-6-(trifluoromethyl)pyridin-1-ium-3-carboxylic acid is sourced from PubChem (CID 123188448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).