4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one

C8H8Cl4N2O — CID 23039517

IUPAC4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one
SMILESCC(C)(C(Cl)Cl)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl4N2O/c1-8(2,7(11)12)14-6(15)5(10)4(9)3-13-14/h3,7H,1-2H3
InChIKeyPDLWWMUKYXRLLJ-UHFFFAOYSA-N
MW289.98 g/mol
LogP3.09
Rot. Bonds2

About 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one

4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one (PubChem CID 23039517) has the molecular formula C8H8Cl4N2O and a molecular weight of 289.98 g/mol. Its IUPAC name is 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one
PubChem CID23039517
Molecular FormulaC8H8Cl4N2O
Molecular Weight289.98 g/mol
Exact Mass287.94
IUPAC Name4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one
SMILESCC(C)(C(Cl)Cl)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl4N2O/c1-8(2,7(11)12)14-6(15)5(10)4(9)3-13-14/h3,7H,1-2H3
InChIKeyPDLWWMUKYXRLLJ-UHFFFAOYSA-N
XLogP3.09
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.98
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one (CID 23039517) is 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one is CC(C)(C(Cl)Cl)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one?
The InChIKey is PDLWWMUKYXRLLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl4N2O/c1-8(2,7(11)12)14-6(15)5(10)4(9)3-13-14/h3,7H,1-2H3.
What are the key properties of 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one?
4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one has a molecular weight of 289.98 g/mol, XLogP of 3.09, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(1,1-dichloro-2-methylpropan-2-yl)pyridazin-3-one is sourced from PubChem (CID 23039517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).