1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one

C12H13BrO — CID 114329703

IUPAC1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H13BrO/c1-7(2)12(14)10-5-8(3)11(13)9(4)6-10/h5-6H,1H2,2-4H3
InChIKeyRSCZYIODGDHYKM-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.82
Rot. Bonds2

About 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one

1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one (PubChem CID 114329703) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one.

Molecular Properties

Compound Name1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
PubChem CID114329703
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one
SMILESC=C(C)C(=O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H13BrO/c1-7(2)12(14)10-5-8(3)11(13)9(4)6-10/h5-6H,1H2,2-4H3
InChIKeyRSCZYIODGDHYKM-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

1-(4-bromo-2,6-dimethylphenyl)-2-methylprop-2-en-1-one
CID 130137103
1-(4-fluoro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 79189923
1-(4-chloro-3-methylphenyl)-2-methylprop-2-en-1-one
CID 112698739
1-(4-bromo-3,5-dimethylphenyl)propan-1-one
CID 114329578
1-(2-bromo-3-methylphenyl)-2-methylprop-2-en-1-one
CID 107984545
1-(4-amino-3-bromophenyl)-2-methylprop-2-en-1-one
CID 116582029
2-methyl-1-(2,3,5,6-tetramethylphenyl)prop-2-en-1-one
CID 82282536
2-methyl-1-(3-methyl-4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 82285504
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
1-(4-bromo-3,5-dimethylphenyl)-3-chloropropan-1-one
CID 14682895
(4-bromo-3,5-dimethylphenyl)-cyclobutylmethanone
CID 114329540
1-(4-bromo-3-methoxy-5-methylphenyl)ethanone
CID 84801903

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one?
The IUPAC name of 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one (CID 114329703) is 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one.
What is the SMILES notation for 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one?
The canonical SMILES for 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one is C=C(C)C(=O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one?
The InChIKey is RSCZYIODGDHYKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c1-7(2)12(14)10-5-8(3)11(13)9(4)6-10/h5-6H,1H2,2-4H3.
What are the key properties of 1-(4-bromo-3,5-dimethylphenyl)-2-methylprop-2-en-1-one?
1-(4-bromo-3,5-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-3,5-dimethylphenyl)-2-methylprop-2-en-1-one is sourced from PubChem (CID 114329703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).