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

C12H13BrO — CID 115780794

IUPAC1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-7H,1-3H3
InChIKeyMXWYZRYSEKIRGK-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.91
Rot. Bonds2

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

1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one (PubChem CID 115780794) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
PubChem CID115780794
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1ccc(C)cc1Br
InChIInChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-7H,1-3H3
InChIKeyMXWYZRYSEKIRGK-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

1-(2-fluoro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780792
1-(2-bromo-4-methylphenyl)-2-diazoethanone
CID 86712690
2-bromo-4-methylbenzoic acid;ethane
CID 143170535
1-(2,5-dibromophenyl)-3-methylbut-2-en-1-one
CID 115780811
1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one
CID 130551291
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917
1-(3-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 86694673
1-[4-bromo-2-(trifluoromethyl)phenyl]-3-methylbut-2-en-1-one
CID 79189818
2-bromo-N',N',4-trimethylbenzohydrazide
CID 83016175
1-(2,4-dihydroxy-3-methylphenyl)-3-methylbut-2-en-1-one
CID 14161321
methyl 3-methyl-4-(3-methylbut-2-enoyl)benzoate
CID 146011221
(2-bromo-4-methylphenyl)-(2,4-difluorophenyl)methanone;ethane
CID 142346677

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one (CID 115780794) is 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
The InChIKey is MXWYZRYSEKIRGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-8(2)6-12(14)10-5-4-9(3)7-11(10)13/h4-7H,1-3H3.
What are the key properties of 1-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one?
1-(2-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-(2-bromo-4-methylphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 115780794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).