6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid

C7H5F3N2O3 — CID 114695794

IUPAC6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)3-12-5(13)2-1-4(11-12)6(14)15/h1-2H,3H2,(H,14,15)
InChIKeyJKEZQSJRDBRKRG-UHFFFAOYSA-N
MW222.12 g/mol
LogP0.50
Rot. Bonds2

About 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid

6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid (PubChem CID 114695794) has the molecular formula C7H5F3N2O3 and a molecular weight of 222.12 g/mol. Its IUPAC name is 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid
PubChem CID114695794
Molecular FormulaC7H5F3N2O3
Molecular Weight222.12 g/mol
Exact Mass222.03
IUPAC Name6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CC(F)(F)F)n1
InChIInChI=1S/C7H5F3N2O3/c8-7(9,10)3-12-5(13)2-1-4(11-12)6(14)15/h1-2H,3H2,(H,14,15)
InChIKeyJKEZQSJRDBRKRG-UHFFFAOYSA-N
XLogP0.50
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.12
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid (CID 114695794) is 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid?
The InChIKey is JKEZQSJRDBRKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5F3N2O3/c8-7(9,10)3-12-5(13)2-1-4(11-12)6(14)15/h1-2H,3H2,(H,14,15).
What are the key properties of 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid?
6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid has a molecular weight of 222.12 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-(2,2,2-trifluoroethyl)pyridazine-3-carboxylic acid is sourced from PubChem (CID 114695794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).