3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride

C11H5Cl2FN2O2 — CID 88672400

IUPAC3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride
SMILESO=C(Cl)c1cccc(-n2ncc(F)c(Cl)c2=O)c1
InChIInChI=1S/C11H5Cl2FN2O2/c12-9-8(14)5-15-16(11(9)18)7-3-1-2-6(4-7)10(13)17/h1-5H
InChIKeyYPSYDPJDCVEBDP-UHFFFAOYSA-N
MW287.08 g/mol
LogP2.40
Rot. Bonds2

About 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride

3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride (PubChem CID 88672400) has the molecular formula C11H5Cl2FN2O2 and a molecular weight of 287.08 g/mol. Its IUPAC name is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride.

Molecular Properties

Compound Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride
PubChem CID88672400
Molecular FormulaC11H5Cl2FN2O2
Molecular Weight287.08 g/mol
Exact Mass285.97
IUPAC Name3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride
SMILESO=C(Cl)c1cccc(-n2ncc(F)c(Cl)c2=O)c1
InChIInChI=1S/C11H5Cl2FN2O2/c12-9-8(14)5-15-16(11(9)18)7-3-1-2-6(4-7)10(13)17/h1-5H
InChIKeyYPSYDPJDCVEBDP-UHFFFAOYSA-N
XLogP2.40
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.08
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride?
The IUPAC name of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride (CID 88672400) is 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride.
What is the SMILES notation for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride?
The canonical SMILES for 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride is O=C(Cl)c1cccc(-n2ncc(F)c(Cl)c2=O)c1.
What is the InChIKey of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride?
The InChIKey is YPSYDPJDCVEBDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H5Cl2FN2O2/c12-9-8(14)5-15-16(11(9)18)7-3-1-2-6(4-7)10(13)17/h1-5H.
What are the key properties of 3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride?
3-(5-chloro-4-fluoro-6-oxopyridazin-1-yl)benzoyl chloride has a molecular weight of 287.08 g/mol, XLogP of 2.40, 2 rotatable bonds, 0 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)benzoyl chloride is sourced from PubChem (CID 88672400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).