3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid

C8H8ClFN2O3 — CID 70450782

IUPAC3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H8ClFN2O3/c1-4(2-6(13)14)12-8(15)7(9)5(10)3-11-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyFBPHEEOUJNDNNT-UHFFFAOYSA-N
MW234.61 g/mol
LogP1.07
Rot. Bonds3

About 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid

3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid (PubChem CID 70450782) has the molecular formula C8H8ClFN2O3 and a molecular weight of 234.61 g/mol. Its IUPAC name is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid
PubChem CID70450782
Molecular FormulaC8H8ClFN2O3
Molecular Weight234.61 g/mol
Exact Mass234.02
IUPAC Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid
SMILESCC(CC(=O)O)n1ncc(F)c(Cl)c1=O
InChIInChI=1S/C8H8ClFN2O3/c1-4(2-6(13)14)12-8(15)7(9)5(10)3-11-12/h3-4H,2H2,1H3,(H,13,14)
InChIKeyFBPHEEOUJNDNNT-UHFFFAOYSA-N
XLogP1.07
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.61
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid?
The IUPAC name of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid (CID 70450782) is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid.
What is the SMILES notation for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid?
The canonical SMILES for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid is CC(CC(=O)O)n1ncc(F)c(Cl)c1=O.
What is the InChIKey of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid?
The InChIKey is FBPHEEOUJNDNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8ClFN2O3/c1-4(2-6(13)14)12-8(15)7(9)5(10)3-11-12/h3-4H,2H2,1H3,(H,13,14).
What are the key properties of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid?
3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid has a molecular weight of 234.61 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)butanoic acid is sourced from PubChem (CID 70450782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).