1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one

C12H12BrClO — CID 130551291

IUPAC1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H12BrClO/c1-7(2)4-12(15)9-6-11(14)8(3)5-10(9)13/h4-6H,1-3H3
InChIKeyPMTQELWZRDSIHL-UHFFFAOYSA-N
MW287.58 g/mol
LogP4.56
Rot. Bonds2

About 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one

1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one (PubChem CID 130551291) has the molecular formula C12H12BrClO and a molecular weight of 287.58 g/mol. Its IUPAC name is 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one.

Molecular Properties

Compound Name1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one
PubChem CID130551291
Molecular FormulaC12H12BrClO
Molecular Weight287.58 g/mol
Exact Mass285.98
IUPAC Name1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one
SMILESCC(C)=CC(=O)c1cc(Cl)c(C)cc1Br
InChIInChI=1S/C12H12BrClO/c1-7(2)4-12(15)9-6-11(14)8(3)5-10(9)13/h4-6H,1-3H3
InChIKeyPMTQELWZRDSIHL-UHFFFAOYSA-N
XLogP4.56
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.58
LogP ≤ 54.56
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-bromo-4-methylphenyl)-3-methylbut-2-en-1-one
CID 115780794
(2-bromo-5-chloro-4-methylphenyl)-(4-methylphenyl)methanone
CID 134514338
4-bromo-5-chloro-2-methylbenzoyl chloride
CID 171032784
1-(2-bromo-4-chloro-5-methylphenyl)-2-chloroethanone
CID 83988426
1-(5-chloro-2-fluorophenyl)-3-methylbut-2-en-1-one
CID 114885060
5-chloro-2,4-dimethylbenzoyl chloride
CID 82633624
1-(2-amino-5-bromophenyl)-3-methylbut-2-en-1-one
CID 82703917
5-chloro-2-ethenyl-4-methylbenzoic acid
CID 130591320
1-(3-bromo-5-chlorophenyl)-3-methylbut-2-en-1-one
CID 107944599
5-chloro-2,4-dimethylbenzamide
CID 82551019
(E)-3-(2-bromo-5-chloro-4-methylanilino)prop-2-enoic acid
CID 103265079
2-bromo-5-chloro-4-methyl-N-(4-methyl-1H-indazol-7-yl)benzamide
CID 167786949

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one?
The IUPAC name of 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one (CID 130551291) is 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one.
What is the SMILES notation for 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one?
The canonical SMILES for 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one is CC(C)=CC(=O)c1cc(Cl)c(C)cc1Br.
What is the InChIKey of 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one?
The InChIKey is PMTQELWZRDSIHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrClO/c1-7(2)4-12(15)9-6-11(14)8(3)5-10(9)13/h4-6H,1-3H3.
What are the key properties of 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one?
1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one has a molecular weight of 287.58 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-5-chloro-4-methylphenyl)-3-methylbut-2-en-1-one is sourced from PubChem (CID 130551291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).