6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid

C9H11F3N2O4 — CID 54961961

IUPAC6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCOCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-5H2,(H,16,17)
InChIKeyTWDYAQAPLIZSOP-UHFFFAOYSA-N
MW268.19 g/mol
LogP0.63
Rot. Bonds5

About 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid

6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid (PubChem CID 54961961) has the molecular formula C9H11F3N2O4 and a molecular weight of 268.19 g/mol. Its IUPAC name is 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid.

Molecular Properties

Compound Name6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
PubChem CID54961961
Molecular FormulaC9H11F3N2O4
Molecular Weight268.19 g/mol
Exact Mass268.07
IUPAC Name6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid
SMILESO=C(O)C1=NN(CCOCC(F)(F)F)C(=O)CC1
InChIInChI=1S/C9H11F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-5H2,(H,16,17)
InChIKeyTWDYAQAPLIZSOP-UHFFFAOYSA-N
XLogP0.63
TPSA79.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid?
The IUPAC name of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid (CID 54961961) is 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid.
What is the SMILES notation for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid?
The canonical SMILES for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid is O=C(O)C1=NN(CCOCC(F)(F)F)C(=O)CC1.
What is the InChIKey of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid?
The InChIKey is TWDYAQAPLIZSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O4/c10-9(11,12)5-18-4-3-14-7(15)2-1-6(13-14)8(16)17/h1-5H2,(H,16,17).
What are the key properties of 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid?
6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid has a molecular weight of 268.19 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydropyridazine-3-carboxylic acid is sourced from PubChem (CID 54961961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).