2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one

C9H11ClN2O — CID 106548493

IUPAC2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one
SMILESCc1cnn(C/C=C/CCl)c(=O)c1
InChIInChI=1S/C9H11ClN2O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h2-3,6-7H,4-5H2,1H3/b3-2+
InChIKeyKNWYFYZTMXUHIO-NSCUHMNNSA-N
MW198.65 g/mol
LogP1.35
Rot. Bonds3

About 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one

2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one (PubChem CID 106548493) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one
PubChem CID106548493
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one
SMILESCc1cnn(C/C=C/CCl)c(=O)c1
InChIInChI=1S/C9H11ClN2O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h2-3,6-7H,4-5H2,1H3/b3-2+
InChIKeyKNWYFYZTMXUHIO-NSCUHMNNSA-N
XLogP1.35
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 51.35
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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Related Compounds

2-(2-Chloroethyl)-3-pyridazone
CID 12554432
2-(3-Fluoropropyl)-5-methylpyridazin-3-one
CID 126996145
5-[(Z)-2-chloroethenyl]-2-methylpyridazin-3-one
CID 102397732
2-(3-Chloropropyl)pyridazin-3-one
CID 14343581
4,5-dichloro-2-(2-methyl-2-propenyl)-3(2H)-pyridazinone
CID 23039515
5-chloro-2-ethylpyridazin-3(2H)-one
CID 66864934
2-(2-Methylprop-2-enyl)pyridazin-3-one
CID 89140353
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-(propan-2-yl)-2,3-dihydropyridazin-3-one
CID 125451803
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
4-(Chloromethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 141026323
2,5-Dimethylpyridazin-3-one;ethane
CID 144053992

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one (CID 106548493) is 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one is Cc1cnn(C/C=C/CCl)c(=O)c1.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one?
The InChIKey is KNWYFYZTMXUHIO-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-8-6-9(13)12(11-7-8)5-3-2-4-10/h2-3,6-7H,4-5H2,1H3/b3-2+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one?
2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one has a molecular weight of 198.65 g/mol, XLogP of 1.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-5-methylpyridazin-3-one is sourced from PubChem (CID 106548493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).