1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one

C12H13BrO — CID 86694673

IUPAC1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7H,1-3H3
InChIKeyPQDTZDCDGPJBJT-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.91
Rot. Bonds2

About 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one

1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one (PubChem CID 86694673) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
PubChem CID86694673
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(C)c(Br)c1
InChIInChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7H,1-3H3
InChIKeyPQDTZDCDGPJBJT-UHFFFAOYSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.91
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

3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
1-(3-bromo-4-methylphenyl)-3-(3,5-dichlorophenyl)-4,4,4-trifluorobut-2-en-1-one
CID 86648068
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
(3-bromo-4-methylphenyl)-(4-fluorophenyl)methanone
CID 79020160
3-bromo-N-(3-bromo-4-methylphenyl)-4-methylbenzamide
CID 81471558
(3-bromo-4-methylphenyl)-(3-chloro-4-methylphenyl)methanone
CID 103693752
1-(4-chlorophenyl)-3-methylbut-2-en-1-one
CID 15164203
3-bromo-4-methyl-N-methylsulfonylbenzamide
CID 123841069
3-bromo-N-(4-fluorophenyl)-N,4-dimethylbenzamide
CID 79467031
(3-bromo-4-methylphenyl)-cyclopentylmethanone
CID 82122935

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one (CID 86694673) is 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(C)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The InChIKey is PQDTZDCDGPJBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)11(13)7-10/h4-7H,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.91, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 86694673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).