1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one

C11H10Br2O — CID 115780571

IUPAC1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6H,1,5H2,2H3
InChIKeyWZPWPEFXJFEOTK-UHFFFAOYSA-N
MW318.01 g/mol
LogP4.36
Rot. Bonds3

About 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one

1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one (PubChem CID 115780571) has the molecular formula C11H10Br2O and a molecular weight of 318.01 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
PubChem CID115780571
Molecular FormulaC11H10Br2O
Molecular Weight318.01 g/mol
Exact Mass315.91
IUPAC Name1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
SMILESC=C(C)CC(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6H,1,5H2,2H3
InChIKeyWZPWPEFXJFEOTK-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.01
LogP ≤ 54.36
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-(4-bromophenyl)-3-methylbut-3-en-1-one
CID 79177133
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
2,5-dibromo-N-(2-chloroprop-2-enyl)benzamide
CID 114372871
1-(2,5-dibromophenyl)-2-(2-methylphenyl)ethanone
CID 114373318
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
1-(2,5-dibromophenyl)-4-phenylbutan-1-one
CID 114969935
2,5-dibromo-N-[2-(ethylamino)-2-oxoethyl]benzamide
CID 114370284
2-(2-bromo-5-methoxyphenyl)-1-(2,5-dibromophenyl)ethanone
CID 114973645
3-cyclopropyl-1-(2,5-dibromophenyl)propan-1-one
CID 114978303
2,5-dibromo-N-(4-hydroxypentyl)benzamide
CID 107300307
1-(2,5-dibromophenyl)-2-(2,6-dichlorophenyl)ethanone
CID 114966304
2-(5-bromothiophen-2-yl)-1-(2,5-dibromophenyl)ethanone
CID 114967419

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one?
The IUPAC name of 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one (CID 115780571) is 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one is C=C(C)CC(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one?
The InChIKey is WZPWPEFXJFEOTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-4,6H,1,5H2,2H3.
What are the key properties of 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one?
1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one has a molecular weight of 318.01 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one is sourced from PubChem (CID 115780571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).