1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one

C12H13BrO — CID 130137103

IUPAC1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H13BrO/c1-7(2)12(14)11-8(3)5-10(13)6-9(11)4/h5-6H,1H2,2-4H3
InChIKeyKTRALYCKLCGCSR-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.82
Rot. Bonds2

About 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one

1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one (PubChem CID 130137103) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
PubChem CID130137103
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1c(C)cc(Br)cc1C
InChIInChI=1S/C12H13BrO/c1-7(2)12(14)11-8(3)5-10(13)6-9(11)4/h5-6H,1H2,2-4H3
InChIKeyKTRALYCKLCGCSR-UHFFFAOYSA-N
XLogP3.82
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 ≤ 53.82
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

2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
CID 82282536
1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
CID 114329703
4-bromo-2-fluoro-6-methylbenzamide
CID 59473773
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
1-(4-bromo-2,6-dimethylphenyl)-2-chlorobutan-1-one
CID 146011121
methyl 4-bromo-2-ethoxy-6-methylbenzoate
CID 133063068
methyl 4-bromo-2-ethyl-6-methylbenzoate
CID 130064455
methyl 4-(4-bromo-2,6-dimethylphenyl)-4-oxobutanoate
CID 146011126
3,5-dibromo-2-prop-1-en-2-ylbenzoic acid
CID 177194264
1-(2,4-difluoro-5-methylphenyl)-2-methylprop-2-en-1-one
CID 115781002

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one (CID 130137103) is 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1c(C)cc(Br)cc1C.
What is the InChIKey of 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is KTRALYCKLCGCSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-7(2)12(14)11-8(3)5-10(13)6-9(11)4/h5-6H,1H2,2-4H3.
What are the key properties of 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one?
1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one has a molecular weight of 253.14 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 130137103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).