ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate

C9H11FN2O3 — CID 122155385

IUPACethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(CCF)n1
InChIInChI=1S/C9H11FN2O3/c1-2-15-9(14)7-3-4-8(13)12(11-7)6-5-10/h3-4H,2,5-6H2,1H3
InChIKeyXDADYLXKSNUGNX-UHFFFAOYSA-N
MW214.20 g/mol
LogP0.39
Rot. Bonds4

About ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate

ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate (PubChem CID 122155385) has the molecular formula C9H11FN2O3 and a molecular weight of 214.20 g/mol. Its IUPAC name is ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
PubChem CID122155385
Molecular FormulaC9H11FN2O3
Molecular Weight214.20 g/mol
Exact Mass214.08
IUPAC Nameethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate
SMILESCCOC(=O)c1ccc(=O)n(CCF)n1
InChIInChI=1S/C9H11FN2O3/c1-2-15-9(14)7-3-4-8(13)12(11-7)6-5-10/h3-4H,2,5-6H2,1H3
InChIKeyXDADYLXKSNUGNX-UHFFFAOYSA-N
XLogP0.39
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.20
LogP ≤ 50.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate?
The IUPAC name of ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate (CID 122155385) is ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate?
The canonical SMILES for ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate is CCOC(=O)c1ccc(=O)n(CCF)n1.
What is the InChIKey of ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate?
The InChIKey is XDADYLXKSNUGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11FN2O3/c1-2-15-9(14)7-3-4-8(13)12(11-7)6-5-10/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate?
ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate has a molecular weight of 214.20 g/mol, XLogP of 0.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-fluoroethyl)-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 122155385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).