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

C8H9ClN2O2 — CID 64681013

IUPAC2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(C/C=C/CCl)[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)/b2-1+
InChIKeyXDSGPOHGMPYBLK-OWOJBTEDSA-N
MW200.63 g/mol
LogP0.33
Rot. Bonds3

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

2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione (PubChem CID 64681013) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.63 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione
PubChem CID64681013
Molecular FormulaC8H9ClN2O2
Molecular Weight200.63 g/mol
Exact Mass200.04
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione
SMILESO=c1ccc(=O)n(C/C=C/CCl)[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)/b2-1+
InChIKeyXDSGPOHGMPYBLK-OWOJBTEDSA-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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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione (CID 64681013) is 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione is O=c1ccc(=O)n(C/C=C/CCl)[nH]1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione?
The InChIKey is XDSGPOHGMPYBLK-OWOJBTEDSA-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)/b2-1+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione?
2-[(E)-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-[(E)-4-chlorobut-2-enyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 64681013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).