1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one

C12H12Br2O — CID 107944764

IUPAC1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2O/c1-8(2)3-6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7H,1,3,6H2,2H3
InChIKeyAAWCFVNSGKYXEK-UHFFFAOYSA-N
MW332.04 g/mol
LogP4.75
Rot. Bonds4

About 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one

1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one (PubChem CID 107944764) has the molecular formula C12H12Br2O and a molecular weight of 332.04 g/mol. Its IUPAC name is 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one.

Molecular Properties

Compound Name1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
PubChem CID107944764
Molecular FormulaC12H12Br2O
Molecular Weight332.04 g/mol
Exact Mass329.93
IUPAC Name1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
SMILESC=C(C)CCC(=O)c1ccc(Br)cc1Br
InChIInChI=1S/C12H12Br2O/c1-8(2)3-6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7H,1,3,6H2,2H3
InChIKeyAAWCFVNSGKYXEK-UHFFFAOYSA-N
XLogP4.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.04
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromo-4-chlorophenyl)-4-methylpent-4-en-1-one
CID 107996687
1-(2,4-dibromophenyl)pent-4-en-1-one
CID 107944518
1-(2,4-dibromophenyl)-4-methylsulfonylbutan-1-one
CID 107944317
1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
CID 115780571
1-(2,4-dichlorophenyl)-4-methylpent-4-en-1-one
CID 115802801
1-(2,4-dibromophenyl)-2-(3,5-dimethylphenyl)ethanone
CID 107944282
1-(5-bromo-2-methylphenyl)pentane-1,4-dione
CID 83556651
2-(2-bromophenyl)-1-(2,4-dibromophenyl)ethanone
CID 114019079
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
2,4-dibromobenzoic acid
CID 11896
1-(2,4-dibromophenyl)-2-(3,4-dimethylphenyl)ethanone
CID 114019091

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one?
The IUPAC name of 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one (CID 107944764) is 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one.
What is the SMILES notation for 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one?
The canonical SMILES for 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one is C=C(C)CCC(=O)c1ccc(Br)cc1Br.
What is the InChIKey of 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one?
The InChIKey is AAWCFVNSGKYXEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Br2O/c1-8(2)3-6-12(15)10-5-4-9(13)7-11(10)14/h4-5,7H,1,3,6H2,2H3.
What are the key properties of 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one?
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one has a molecular weight of 332.04 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one is sourced from PubChem (CID 107944764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).