3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate

C11H13F3N2O4 — CID 75526290

IUPAC3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCCCOCC(F)(F)F)ccc1=O
InChIInChI=1S/C11H13F3N2O4/c1-16-9(17)4-3-8(15-16)10(18)20-6-2-5-19-7-11(12,13)14/h3-4H,2,5-7H2,1H3
InChIKeyQWGWVGWBAKOHAU-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.91
Rot. Bonds6

About 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate

3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate (PubChem CID 75526290) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate
PubChem CID75526290
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate
SMILESCn1nc(C(=O)OCCCOCC(F)(F)F)ccc1=O
InChIInChI=1S/C11H13F3N2O4/c1-16-9(17)4-3-8(15-16)10(18)20-6-2-5-19-7-11(12,13)14/h3-4H,2,5-7H2,1H3
InChIKeyQWGWVGWBAKOHAU-UHFFFAOYSA-N
XLogP0.91
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,2-difluoro-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)acetate
CID 118647149
Ethyl 2-fluoro-2-(1-methyl-6-oxo-1,6-dihydropyridazin-3-yl)acetate
CID 118647173
Methyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
CID 139512250
2,2-Difluoroethyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 53597680
6-Oxo-1-(2,2,2-trifluoroethoxymethyl)pyridazine-3-carboxylic acid
CID 106705203
6-Oxo-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridazine-3-carboxylic acid
CID 114695822
6-Oxo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridazine-3-carboxylic acid
CID 114696071
Ethyl 1-(2-fluoroethyl)-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 122155385
Methyl 1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 59006682
Ethyl 1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxylate
CID 112723395
Ethyl 6-oxo-1-propylpyridazine-3-carboxylate
CID 78907950
Butyl 1-methyl-6-oxopyridazine-3-carboxylate
CID 78968870

Frequently Asked Questions

What is the IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate (CID 75526290) is 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate is Cn1nc(C(=O)OCCCOCC(F)(F)F)ccc1=O.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate?
The InChIKey is QWGWVGWBAKOHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-16-9(17)4-3-8(15-16)10(18)20-6-2-5-19-7-11(12,13)14/h3-4H,2,5-7H2,1H3.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate?
3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate has a molecular weight of 294.23 g/mol, XLogP of 0.91, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 1-methyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 75526290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).