2-(4-chlorobut-2-enyl)pyridazin-3-one

C8H9ClN2O — CID 77051432

IUPAC2-(4-chlorobut-2-enyl)pyridazin-3-one
SMILESO=c1cccnn1CC=CCCl
InChIInChI=1S/C8H9ClN2O/c9-5-1-2-7-11-8(12)4-3-6-10-11/h1-4,6H,5,7H2
InChIKeyDPLJERVGMCDZFR-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.04
Rot. Bonds3

About 2-(4-chlorobut-2-enyl)pyridazin-3-one

2-(4-chlorobut-2-enyl)pyridazin-3-one (PubChem CID 77051432) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enyl)pyridazin-3-one.

Molecular Properties

Compound Name2-(4-chlorobut-2-enyl)pyridazin-3-one
PubChem CID77051432
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name2-(4-chlorobut-2-enyl)pyridazin-3-one
SMILESO=c1cccnn1CC=CCCl
InChIInChI=1S/C8H9ClN2O/c9-5-1-2-7-11-8(12)4-3-6-10-11/h1-4,6H,5,7H2
InChIKeyDPLJERVGMCDZFR-UHFFFAOYSA-N
XLogP1.04
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enyl)pyridazin-3-one?
The IUPAC name of 2-(4-chlorobut-2-enyl)pyridazin-3-one (CID 77051432) is 2-(4-chlorobut-2-enyl)pyridazin-3-one.
What is the SMILES notation for 2-(4-chlorobut-2-enyl)pyridazin-3-one?
The canonical SMILES for 2-(4-chlorobut-2-enyl)pyridazin-3-one is O=c1cccnn1CC=CCCl.
What is the InChIKey of 2-(4-chlorobut-2-enyl)pyridazin-3-one?
The InChIKey is DPLJERVGMCDZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-5-1-2-7-11-8(12)4-3-6-10-11/h1-4,6H,5,7H2.
What are the key properties of 2-(4-chlorobut-2-enyl)pyridazin-3-one?
2-(4-chlorobut-2-enyl)pyridazin-3-one has a molecular weight of 184.63 g/mol, XLogP of 1.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enyl)pyridazin-3-one is sourced from PubChem (CID 77051432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).