ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate

C8H8ClFN2O3 — CID 70449857

IUPACethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate
SMILESCCOC(=O)Cn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H8ClFN2O3/c1-2-15-6(13)4-12-8(14)7(9)5(10)3-11-12/h3H,2,4H2,1H3
InChIKeyNMJKIHRCHDDCET-UHFFFAOYSA-N
MW234.61 g/mol
LogP0.60
Rot. Bonds3

About ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate

ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate (PubChem CID 70449857) has the molecular formula C8H8ClFN2O3 and a molecular weight of 234.61 g/mol. Its IUPAC name is ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate
PubChem CID70449857
Molecular FormulaC8H8ClFN2O3
Molecular Weight234.61 g/mol
Exact Mass234.02
IUPAC Nameethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate
SMILESCCOC(=O)Cn1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H8ClFN2O3/c1-2-15-6(13)4-12-8(14)7(9)5(10)3-11-12/h3H,2,4H2,1H3
InChIKeyNMJKIHRCHDDCET-UHFFFAOYSA-N
XLogP0.60
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate?
The IUPAC name of ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate (CID 70449857) is ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate.
What is the SMILES notation for ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate?
The canonical SMILES for ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate is CCOC(=O)Cn1ncc(F)c(Cl)c1=O.
What is the InChIKey of ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate?
The InChIKey is NMJKIHRCHDDCET-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O3/c1-2-15-6(13)4-12-8(14)7(9)5(10)3-11-12/h3H,2,4H2,1H3.
What are the key properties of ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate?
ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate has a molecular weight of 234.61 g/mol, XLogP of 0.60, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)acetate is sourced from PubChem (CID 70449857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).