2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid

C8H6ClFN2O5 — CID 70450108

IUPAC2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H6ClFN2O5/c9-6-3(10)2-11-12(7(6)15)4(8(16)17)1-5(13)14/h2,4H,1H2,(H,13,14)(H,16,17)
InChIKeyHOPCIBSLJGHURB-UHFFFAOYSA-N
MW264.60 g/mol
LogP0.14
Rot. Bonds4

About 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid

2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid (PubChem CID 70450108) has the molecular formula C8H6ClFN2O5 and a molecular weight of 264.60 g/mol. Its IUPAC name is 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid.

Molecular Properties

Compound Name2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid
PubChem CID70450108
Molecular FormulaC8H6ClFN2O5
Molecular Weight264.60 g/mol
Exact Mass263.99
IUPAC Name2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid
SMILESO=C(O)CC(C(=O)O)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H6ClFN2O5/c9-6-3(10)2-11-12(7(6)15)4(8(16)17)1-5(13)14/h2,4H,1H2,(H,13,14)(H,16,17)
InChIKeyHOPCIBSLJGHURB-UHFFFAOYSA-N
XLogP0.14
TPSA109.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.60
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid?
The IUPAC name of 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid (CID 70450108) is 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid.
What is the SMILES notation for 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid?
The canonical SMILES for 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid is O=C(O)CC(C(=O)O)n1ncc(F)c(Cl)c1=O.
What is the InChIKey of 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid?
The InChIKey is HOPCIBSLJGHURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6ClFN2O5/c9-6-3(10)2-11-12(7(6)15)4(8(16)17)1-5(13)14/h2,4H,1H2,(H,13,14)(H,16,17).
What are the key properties of 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid?
2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid has a molecular weight of 264.60 g/mol, XLogP of 0.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanedioic acid is sourced from PubChem (CID 70450108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).