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

C9H10Br2N2O — CID 114386359

IUPAC4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one
SMILESCC(C)=CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h3,5H,4H2,1-2H3
InChIKeyKQHXILYCQAHXIY-UHFFFAOYSA-N
MW322.00 g/mol
LogP2.73
Rot. Bonds2

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

4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one (PubChem CID 114386359) has the molecular formula C9H10Br2N2O and a molecular weight of 322.00 g/mol. Its IUPAC name is 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one
PubChem CID114386359
Molecular FormulaC9H10Br2N2O
Molecular Weight322.00 g/mol
Exact Mass319.92
IUPAC Name4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one
SMILESCC(C)=CCn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h3,5H,4H2,1-2H3
InChIKeyKQHXILYCQAHXIY-UHFFFAOYSA-N
XLogP2.73
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.00
LogP ≤ 52.73
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-dibromo-2-ethyl-
CID 10660506
4,5-Dibromo-2-propylpyridazin-3-one
CID 10756312
2-i-propyl-4,5-dibromo-3(2H)pyridazinone
CID 10827742
5-bromo-2-methylpyridazin-3(2H)-one
CID 12910143
4,5-dibromo-2-(tert-butyl)-3(2H)-pyridazinone
CID 13852600
4,5-Dibromo-2-(3,3-dimethylbutyl)pyridazin-3-one
CID 57436845
4,5-Dibromo-2-pentylpyridazin-3-one
CID 69189705
4-Bromo-2-ethylpyridazin-3(2H)-one
CID 117274256
2-Ethyl-5-methyl-2,3-dihydropyridazin-3-one
CID 124252037
5-Methyl-2-prop-2-enylpyridazin-3-one
CID 130677854
2-Allyl-4,5-dibromopyridazin-3(2H)-one
CID 10541785
4,5-Dibromo-2-butylpyridazin-3-one
CID 10828722

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one (CID 114386359) is 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one is CC(C)=CCn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one?
The InChIKey is KQHXILYCQAHXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Br2N2O/c1-6(2)3-4-13-9(14)8(11)7(10)5-12-13/h3,5H,4H2,1-2H3.
What are the key properties of 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one?
4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one has a molecular weight of 322.00 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-(3-methylbut-2-enyl)pyridazin-3-one is sourced from PubChem (CID 114386359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).