4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one

C9H10Cl2N2O — CID 114447898

IUPAC4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one
SMILESC=C(C)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3
InChIKeyHWMAIDHTLIPWKX-UHFFFAOYSA-N
MW233.10 g/mol
LogP2.52
Rot. Bonds3

About 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one

4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one (PubChem CID 114447898) has the molecular formula C9H10Cl2N2O and a molecular weight of 233.10 g/mol. Its IUPAC name is 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one
PubChem CID114447898
Molecular FormulaC9H10Cl2N2O
Molecular Weight233.10 g/mol
Exact Mass232.02
IUPAC Name4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one
SMILESC=C(C)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3
InChIKeyHWMAIDHTLIPWKX-UHFFFAOYSA-N
XLogP2.52
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3(2H)-Pyridazinone, 4,5-dichloro-2-(3-(dimethylamino)propyl)-, monohydrochloride
CID 209861
3(2H)-Pyridazinone, 4,5-dichloro-2-propyl-
CID 10655922
4,5-Dichloro-2-[3-(dimethylamino)propyl]pyridazin-3-one
CID 209862
2-Butyl-4,5-dichloropyridazin-3(2H)-one
CID 12351831
5-Chloro-2,4-diethylpyridazin-3-one
CID 13825166
4,5-Dichloro-2-(cyclopropylmethyl)pyridazin-3(2h)-one
CID 19881234
2-(2-chloro-2-methylpropyl)-4,5-dichloro-3(2H)-pyridazinone
CID 23039512
4,5-dichloro-2-(2-methyl-2-propenyl)-3(2H)-pyridazinone
CID 23039515
5-Chloro-2-(2-chloro-2-methylpropyl)-4-methylpyridazin-3-one
CID 23039521
4,5-Dichloro-2-(2-methylpropyl)pyridazin-3-one
CID 43089702
2-Butan-2-yl-4,5-dichloropyridazin-3-one
CID 61272264
4,5-Dichloro-2-(2,2-dimethylpropyl)pyridazin-3-one
CID 86127583

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one (CID 114447898) is 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one is C=C(C)CCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one?
The InChIKey is HWMAIDHTLIPWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h5H,1,3-4H2,2H3.
What are the key properties of 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one?
4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one has a molecular weight of 233.10 g/mol, XLogP of 2.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(3-methylbut-3-enyl)pyridazin-3-one is sourced from PubChem (CID 114447898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).