2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

C10H13F3N2O4 — CID 56785732

IUPAC2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCCOCC(F)(F)F)CCC1=O
InChIInChI=1S/C10H13F3N2O4/c1-15-8(16)3-2-7(14-15)9(17)19-5-4-18-6-10(11,12)13/h2-6H2,1H3
InChIKeyXIEFLIKUHGQHEG-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.72
Rot. Bonds5

About 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate

2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (PubChem CID 56785732) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
PubChem CID56785732
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate
SMILESCN1N=C(C(=O)OCCOCC(F)(F)F)CCC1=O
InChIInChI=1S/C10H13F3N2O4/c1-15-8(16)3-2-7(14-15)9(17)19-5-4-18-6-10(11,12)13/h2-6H2,1H3
InChIKeyXIEFLIKUHGQHEG-UHFFFAOYSA-N
XLogP0.72
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The IUPAC name of 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate (CID 56785732) is 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate.
What is the SMILES notation for 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The canonical SMILES for 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is CN1N=C(C(=O)OCCOCC(F)(F)F)CCC1=O.
What is the InChIKey of 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
The InChIKey is XIEFLIKUHGQHEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-15-8(16)3-2-7(14-15)9(17)19-5-4-18-6-10(11,12)13/h2-6H2,1H3.
What are the key properties of 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate?
2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate has a molecular weight of 282.22 g/mol, XLogP of 0.72, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2,2-trifluoroethoxy)ethyl 1-methyl-6-oxo-4,5-dihydropyridazine-3-carboxylate is sourced from PubChem (CID 56785732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).