ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate

C8H9FN2O4 — CID 81296720

IUPACethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9FN2O4/c1-2-15-8(14)7(9)11-6(13)4-3-5(12)10-11/h3-4,7H,2H2,1H3,(H,10,12)
InChIKeySGJKDJBOVPGWRP-UHFFFAOYSA-N
MW216.17 g/mol
LogP-0.43
Rot. Bonds3

About ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate (PubChem CID 81296720) has the molecular formula C8H9FN2O4 and a molecular weight of 216.17 g/mol. Its IUPAC name is ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate.

Molecular Properties

Compound Nameethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
PubChem CID81296720
Molecular FormulaC8H9FN2O4
Molecular Weight216.17 g/mol
Exact Mass216.05
IUPAC Nameethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
SMILESCCOC(=O)C(F)n1[nH]c(=O)ccc1=O
InChIInChI=1S/C8H9FN2O4/c1-2-15-8(14)7(9)11-6(13)4-3-5(12)10-11/h3-4,7H,2H2,1H3,(H,10,12)
InChIKeySGJKDJBOVPGWRP-UHFFFAOYSA-N
XLogP-0.43
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.17
LogP ≤ 5-0.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 28888360
ethyl 2-(4,5-dimethyl-3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate
CID 81296383
Methyl 2-(3,6-dioxo-1,2-dihydropyridazinyl)acetate
CID 3375754
2-methylpropoxycarbonyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 88749825
4-[2,2-Bis(2-methoxy-2-oxoethyl)hydrazinyl]-4-oxobut-2-enoate
CID 6998331
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetate
CID 43404707
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 43407597
methyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-ethylamino]acetate
CID 54979455
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]-methylamino]acetate
CID 55003373
propan-2-yl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 60730621
butyl 2-(3,6-dioxo-1H-pyridazin-2-yl)acetate
CID 60730622
ethyl 2-[[2-(3,6-dioxo-1H-pyridazin-2-yl)acetyl]amino]acetate
CID 60811380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The IUPAC name of ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate (CID 81296720) is ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate.
What is the SMILES notation for ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The canonical SMILES for ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate is CCOC(=O)C(F)n1[nH]c(=O)ccc1=O.
What is the InChIKey of ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
The InChIKey is SGJKDJBOVPGWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9FN2O4/c1-2-15-8(14)7(9)11-6(13)4-3-5(12)10-11/h3-4,7H,2H2,1H3,(H,10,12).
What are the key properties of ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate?
ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate has a molecular weight of 216.17 g/mol, XLogP of -0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,6-dioxo-1H-pyridazin-2-yl)-2-fluoroacetate is sourced from PubChem (CID 81296720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).