3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid

C9H6F3NO5 — CID 145032306

IUPAC3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
SMILESO=C(O)C1=C(C(=O)OC(=O)C(F)(F)F)CNC=C1
InChIInChI=1S/C9H6F3NO5/c10-9(11,12)8(17)18-7(16)5-3-13-2-1-4(5)6(14)15/h1-2,13H,3H2,(H,14,15)
InChIKeyGUSTVOJOMVUXFL-UHFFFAOYSA-N
MW265.14 g/mol
LogP0.12
Rot. Bonds2

About 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid

3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid (PubChem CID 145032306) has the molecular formula C9H6F3NO5 and a molecular weight of 265.14 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid.

Molecular Properties

Compound Name3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
PubChem CID145032306
Molecular FormulaC9H6F3NO5
Molecular Weight265.14 g/mol
Exact Mass265.02
IUPAC Name3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
SMILESO=C(O)C1=C(C(=O)OC(=O)C(F)(F)F)CNC=C1
InChIInChI=1S/C9H6F3NO5/c10-9(11,12)8(17)18-7(16)5-3-13-2-1-4(5)6(14)15/h1-2,13H,3H2,(H,14,15)
InChIKeyGUSTVOJOMVUXFL-UHFFFAOYSA-N
XLogP0.12
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.14
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,2-Dihydropyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 118949088
1,2-Dihydropyridine-3,4-dicarboxylic acid;2,2,2-trifluoroacetic acid
CID 118951382
(2,2,2-Trifluoroacetyl) 1,2-dihydropyridine-3-carboxylate
CID 140668860
2-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid;hydrate
CID 172414078
2-methylidene-4-(trifluoromethyl)-1H-pyridine-3-carboxylic acid
CID 172414079
1,2-Dihydropyridine-3,4-dicarboxylic acid
CID 18177191
3-Methoxycarbonyl-1,2-dihydropyridine-4-carboxylic acid
CID 174542350
4-Methoxycarbonyl-1,2-dihydropyridine-3-carboxylic acid
CID 175446609
1-deuterio-4-(trifluoromethyl)-2H-pyridine-3-carboxylic acid
CID 175724013
4-Propan-2-yloxycarbonyl-1,2-dihydropyridine-3-carboxylic acid
CID 19889148

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The IUPAC name of 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid (CID 145032306) is 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid.
What is the SMILES notation for 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The canonical SMILES for 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid is O=C(O)C1=C(C(=O)OC(=O)C(F)(F)F)CNC=C1.
What is the InChIKey of 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
The InChIKey is GUSTVOJOMVUXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO5/c10-9(11,12)8(17)18-7(16)5-3-13-2-1-4(5)6(14)15/h1-2,13H,3H2,(H,14,15).
What are the key properties of 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid?
3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid has a molecular weight of 265.14 g/mol, XLogP of 0.12, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroacetyl)oxycarbonyl-1,2-dihydropyridine-4-carboxylic acid is sourced from PubChem (CID 145032306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).