4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one

C13H12Cl4N4O2 — CID 102063968

IUPAC4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H12Cl4N4O2/c14-8-6-18-20(12(22)10(8)16)4-2-1-3-5-21-13(23)11(17)9(15)7-19-21/h6-7H,1-5H2
InChIKeyXODKFWOHDRRWOI-UHFFFAOYSA-N
MW398.08 g/mol
LogP3.28
Rot. Bonds6

About 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one

4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one (PubChem CID 102063968) has the molecular formula C13H12Cl4N4O2 and a molecular weight of 398.08 g/mol. Its IUPAC name is 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one
PubChem CID102063968
Molecular FormulaC13H12Cl4N4O2
Molecular Weight398.08 g/mol
Exact Mass395.97
IUPAC Name4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one
SMILESO=c1c(Cl)c(Cl)cnn1CCCCCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C13H12Cl4N4O2/c14-8-6-18-20(12(22)10(8)16)4-2-1-3-5-21-13(23)11(17)9(15)7-19-21/h6-7H,1-5H2
InChIKeyXODKFWOHDRRWOI-UHFFFAOYSA-N
XLogP3.28
TPSA69.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.08
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one (CID 102063968) is 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one is O=c1c(Cl)c(Cl)cnn1CCCCCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one?
The InChIKey is XODKFWOHDRRWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl4N4O2/c14-8-6-18-20(12(22)10(8)16)4-2-1-3-5-21-13(23)11(17)9(15)7-19-21/h6-7H,1-5H2.
What are the key properties of 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one?
4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one has a molecular weight of 398.08 g/mol, XLogP of 3.28, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-[5-(4,5-dichloro-6-oxopyridazin-1-yl)pentyl]pyridazin-3-one is sourced from PubChem (CID 102063968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).