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

C8H8Cl2N2O2 — CID 71189159

IUPAC4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one
SMILESCC(=O)C(C)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O2/c1-4(5(2)13)12-8(14)7(10)6(9)3-11-12/h3-4H,1-2H3
InChIKeyICFDJAZEMJJQMM-UHFFFAOYSA-N
MW235.07 g/mol
LogP1.70
Rot. Bonds2

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

4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one (PubChem CID 71189159) has the molecular formula C8H8Cl2N2O2 and a molecular weight of 235.07 g/mol. Its IUPAC name is 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one
PubChem CID71189159
Molecular FormulaC8H8Cl2N2O2
Molecular Weight235.07 g/mol
Exact Mass234.00
IUPAC Name4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one
SMILESCC(=O)C(C)n1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C8H8Cl2N2O2/c1-4(5(2)13)12-8(14)7(10)6(9)3-11-12/h3-4H,1-2H3
InChIKeyICFDJAZEMJJQMM-UHFFFAOYSA-N
XLogP1.70
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one (CID 71189159) is 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one is CC(=O)C(C)n1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one?
The InChIKey is ICFDJAZEMJJQMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8Cl2N2O2/c1-4(5(2)13)12-8(14)7(10)6(9)3-11-12/h3-4H,1-2H3.
What are the key properties of 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one?
4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one has a molecular weight of 235.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(3-oxobutan-2-yl)pyridazin-3-one is sourced from PubChem (CID 71189159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).