ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate

C10H12ClFN2O3 — CID 70451028

IUPACethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C10H12ClFN2O3/c1-3-17-8(15)4-6(2)14-10(16)9(11)7(12)5-13-14/h5-6H,3-4H2,1-2H3
InChIKeyRQBLETQAOPCBIE-UHFFFAOYSA-N
MW262.67 g/mol
LogP1.55
Rot. Bonds4

About ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate

ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate (PubChem CID 70451028) has the molecular formula C10H12ClFN2O3 and a molecular weight of 262.67 g/mol. Its IUPAC name is ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate.

Molecular Properties

Compound Nameethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate
PubChem CID70451028
Molecular FormulaC10H12ClFN2O3
Molecular Weight262.67 g/mol
Exact Mass262.05
IUPAC Nameethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate
SMILESCCOC(=O)CC(C)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C10H12ClFN2O3/c1-3-17-8(15)4-6(2)14-10(16)9(11)7(12)5-13-14/h5-6H,3-4H2,1-2H3
InChIKeyRQBLETQAOPCBIE-UHFFFAOYSA-N
XLogP1.55
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.67
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate?
The IUPAC name of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate (CID 70451028) is ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate.
What is the SMILES notation for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate?
The canonical SMILES for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate is CCOC(=O)CC(C)n1ncc(F)c(Cl)c1=O.
What is the InChIKey of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate?
The InChIKey is RQBLETQAOPCBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClFN2O3/c1-3-17-8(15)4-6(2)14-10(16)9(11)7(12)5-13-14/h5-6H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate?
ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate has a molecular weight of 262.67 g/mol, XLogP of 1.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoate is sourced from PubChem (CID 70451028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).