(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate

C8H6F3NO4 — CID 118949231

IUPAC(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=C[NH+]([O-])C1
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3,12H,4H2
InChIKeyQPRMBGNDVYXLBH-UHFFFAOYSA-N
MW237.13 g/mol
LogP-0.55
Rot. Bonds1

About (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate

(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate (PubChem CID 118949231) has the molecular formula C8H6F3NO4 and a molecular weight of 237.13 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate
PubChem CID118949231
Molecular FormulaC8H6F3NO4
Molecular Weight237.13 g/mol
Exact Mass237.02
IUPAC Name(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)C1=CC=C[NH+]([O-])C1
InChIInChI=1S/C8H6F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3,12H,4H2
InChIKeyQPRMBGNDVYXLBH-UHFFFAOYSA-N
XLogP-0.55
TPSA70.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.13
LogP ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 2-oxo-1H-pyridine-3-carboxylate
CID 140668852
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
CID 140668860
(2,2,2-trifluoroacetyl) 1-oxido-2H-pyridine-3-carboxylate
CID 118949232

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate (CID 118949231) is (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate is O=C(OC(=O)C(F)(F)F)C1=CC=C[NH+]([O-])C1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate?
The InChIKey is QPRMBGNDVYXLBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO4/c9-8(10,11)7(14)16-6(13)5-2-1-3-12(15)4-5/h1-3,12H,4H2.
What are the key properties of (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate?
(2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate has a molecular weight of 237.13 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 1-oxido-1,2-dihydropyridin-1-ium-3-carboxylate is sourced from PubChem (CID 118949231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).