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

C11H10Br2O — CID 115780811

IUPAC1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,1-2H3
InChIKeyLTXPAMXSMORIGH-UHFFFAOYSA-N
MW318.01 g/mol
LogP4.36
Rot. Bonds2

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

1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one (PubChem CID 115780811) has the molecular formula C11H10Br2O and a molecular weight of 318.01 g/mol. Its IUPAC name is 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
PubChem CID115780811
Molecular FormulaC11H10Br2O
Molecular Weight318.01 g/mol
Exact Mass315.91
IUPAC Name1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Br)ccc1Br
InChIInChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,1-2H3
InChIKeyLTXPAMXSMORIGH-UHFFFAOYSA-N
XLogP4.36
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
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': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
1-(2,5-dibromophenyl)ethanone;(E)-4-(2,5-dibromophenyl)-4-oxobut-2-enoic acid
CID 163912227
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 130551291
4-(2,5-dibromophenyl)-4-hydroxy-2-oxobut-3-enoic acid
CID 75313125
1-(2,5-dibromophenyl)-3-methylbut-3-en-1-one
CID 115780571
2-chloro-1-(2,5-dibromophenyl)propan-1-one
CID 82050202
(5E)-5-[2-(2,5-dibromophenyl)-2-oxoethylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 23238181
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
(2,5-dibromophenyl)-(2-methylphenyl)methanone
CID 114962947
(2,5-dibromophenyl)-(2,3,5,6-tetramethylphenyl)methanone
CID 114368449

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one (CID 115780811) is 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(Br)ccc1Br.
What is the InChIKey of 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one?
The InChIKey is LTXPAMXSMORIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Br2O/c1-7(2)5-11(14)9-6-8(12)3-4-10(9)13/h3-6H,1-2H3.
What are the key properties of 1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one?
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one has a molecular weight of 318.01 g/mol, XLogP of 4.36, 2 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-2-en-1-one is sourced from PubChem (CID 115780811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).