4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one

C13H6Cl3FN2O2 — CID 22000052

IUPAC4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(Cl)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H6Cl3FN2O2/c1-2-3-21-11-5-10(9(17)4-7(11)14)19-13(20)12(16)8(15)6-18-19/h1,4-6H,3H2
InChIKeySCYIFZOMSHXBOC-UHFFFAOYSA-N
MW347.56 g/mol
LogP3.34
Rot. Bonds3

About 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one

4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one (PubChem CID 22000052) has the molecular formula C13H6Cl3FN2O2 and a molecular weight of 347.56 g/mol. Its IUPAC name is 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one
PubChem CID22000052
Molecular FormulaC13H6Cl3FN2O2
Molecular Weight347.56 g/mol
Exact Mass345.95
IUPAC Name4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one
SMILESC#CCOc1cc(-n2ncc(Cl)c(Cl)c2=O)c(F)cc1Cl
InChIInChI=1S/C13H6Cl3FN2O2/c1-2-3-21-11-5-10(9(17)4-7(11)14)19-13(20)12(16)8(15)6-18-19/h1,4-6H,3H2
InChIKeySCYIFZOMSHXBOC-UHFFFAOYSA-N
XLogP3.34
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.56
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one (CID 22000052) is 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one is C#CCOc1cc(-n2ncc(Cl)c(Cl)c2=O)c(F)cc1Cl.
What is the InChIKey of 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one?
The InChIKey is SCYIFZOMSHXBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl3FN2O2/c1-2-3-21-11-5-10(9(17)4-7(11)14)19-13(20)12(16)8(15)6-18-19/h1,4-6H,3H2.
What are the key properties of 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one?
4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one has a molecular weight of 347.56 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4-chloro-2-fluoro-5-prop-2-ynoxyphenyl)pyridazin-3-one is sourced from PubChem (CID 22000052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).