6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid

C9H9F3N2O4 — CID 114696071

IUPAC6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-2H,3-5H2,(H,16,17)
InChIKeyXAPSUTCPGQDGTQ-UHFFFAOYSA-N
MW266.17 g/mol
LogP0.52
Rot. Bonds5

About 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid

6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid (PubChem CID 114696071) has the molecular formula C9H9F3N2O4 and a molecular weight of 266.17 g/mol. Its IUPAC name is 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid
PubChem CID114696071
Molecular FormulaC9H9F3N2O4
Molecular Weight266.17 g/mol
Exact Mass266.05
IUPAC Name6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid
SMILESO=C(O)c1ccc(=O)n(CCOCC(F)(F)F)n1
InChIInChI=1S/C9H9F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-2H,3-5H2,(H,16,17)
InChIKeyXAPSUTCPGQDGTQ-UHFFFAOYSA-N
XLogP0.52
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.17
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-Methoxyethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
CID 8899701
2,2-Difluoroethyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 53597680
Ethyl 2-[(1-butyl-6-oxopyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetate
CID 56181382
3-(2,2,2-Trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 75526290
Ethyl 2-[(6-oxo-1-propylpyridazine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetate
CID 86864658
ethyl 2-(6-oxo-3-(trifluoromethyl)pyridazin-1(6H)-yl)acetate
CID 92130861
6-Oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
CID 106705203
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 107482478
6-Oxo-1-(2,2,2-trifluoroethyl)-1,6-dihydropyridazine-3-carboxylic acid
CID 114695794
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridazine-3-carboxylic acid
CID 114695822
1-(2,2-Difluoroethyl)-6-oxopyridazine-3-carboxylic acid
CID 114695861
6-Oxo-1-(3,3,3-trifluoropropyl)pyridazine-3-carboxylic acid
CID 114695937

Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid (CID 114696071) is 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid is O=C(O)c1ccc(=O)n(CCOCC(F)(F)F)n1.
What is the InChIKey of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid?
The InChIKey is XAPSUTCPGQDGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-2H,3-5H2,(H,16,17).
What are the key properties of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid?
6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid has a molecular weight of 266.17 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid is sourced from PubChem (CID 114696071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).