2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione

C8H9ClN2O2 — CID 78996935

IUPAC2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CC=CCCl)[nH]1
InChIInChI=1S/C8H9ClN2O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h1-4H,5-6H2,(H,10,12)
InChIKeyXDSGPOHGMPYBLK-UHFFFAOYSA-N
MW200.63 g/mol
LogP0.33
Rot. Bonds3

About 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione

2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione (PubChem CID 78996935) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione
PubChem CID78996935
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(CC=CCCl)[nH]1
InChIInChI=1S/C8H9ClN2O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h1-4H,5-6H2,(H,10,12)
InChIKeyXDSGPOHGMPYBLK-UHFFFAOYSA-N
XLogP0.33
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.63
LogP ≤ 50.33
H-Bond Donors ≤ 51
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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Related Compounds

1-(Prop-2-en-1-yl)-1,2-dihydropyridazine-3,6-dione
CID 12843593
2-ethyl-1H-pyridazine-3,6-dione
CID 12289925
(Z)-but-2-enedihydrazide;2-chloro-N,N-bis(prop-2-enyl)acetamide
CID 88837634
N'-(2-chloroacetyl)-2-(3,6-dioxo-1H-pyridazin-2-yl)acetohydrazide
CID 3395519
2-[2-(2-chloroethoxy)ethyl]-1H-pyridazine-3,6-dione
CID 15314089
1-(3-Chloropropyl)-1,2-dihydropyridazine-3,6-dione
CID 16792448
2-(2-chloroethyl)-1H-pyridazine-3,6-dione
CID 43135551
2-(5-chloropentyl)-1H-pyridazine-3,6-dione
CID 43348318
2-(chloromethyl)-1H-pyridazine-3,6-dione
CID 55303732
2-(4-chlorobutyl)-1H-pyridazine-3,6-dione
CID 61721988
2-(6-chlorohexyl)-1H-pyridazine-3,6-dione
CID 62228366
2-(3-chloro-2-methylpropyl)-1H-pyridazine-3,6-dione
CID 64230715

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione?
The IUPAC name of 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione (CID 78996935) is 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(CC=CCCl)[nH]1.
What is the InChIKey of 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione?
The InChIKey is XDSGPOHGMPYBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c9-5-1-2-6-11-8(13)4-3-7(12)10-11/h1-4H,5-6H2,(H,10,12).
What are the key properties of 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione?
2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione has a molecular weight of 200.63 g/mol, XLogP of 0.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobut-2-enyl)-1H-pyridazine-3,6-dione is sourced from PubChem (CID 78996935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).