1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one

C11H12BrClO2 — CID 78949293

IUPAC1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
SMILESCC(C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClO2/c1-7(2)10(14)6-15-11-4-3-8(13)5-9(11)12/h3-5,7H,6H2,1-2H3
InChIKeyHMBSXKOILJNLRV-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.71
Rot. Bonds4

About 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one

1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one (PubChem CID 78949293) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
PubChem CID78949293
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one
SMILESCC(C)C(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C11H12BrClO2/c1-7(2)10(14)6-15-11-4-3-8(13)5-9(11)12/h3-5,7H,6H2,1-2H3
InChIKeyHMBSXKOILJNLRV-UHFFFAOYSA-N
XLogP3.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chloro-2-methylphenoxy)-3-methylbutan-2-one
CID 79396132
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-propan-2-ylamino]acetic acid
CID 60831363
[(2R)-1-amino-1-oxopropan-2-yl] 2-(2-bromo-4-chlorophenoxy)acetate
CID 8525699
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]-3-methylbutanoic acid
CID 79011222
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3354989
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17189744
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685596
2-(2-bromo-4-chlorophenoxy)-N-(1-hydroxy-1-phenylpropan-2-yl)-N-methylacetamide
CID 54856930

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one?
The IUPAC name of 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one (CID 78949293) is 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one.
What is the SMILES notation for 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one?
The canonical SMILES for 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one is CC(C)C(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one?
The InChIKey is HMBSXKOILJNLRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7(2)10(14)6-15-11-4-3-8(13)5-9(11)12/h3-5,7H,6H2,1-2H3.
What are the key properties of 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one?
1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one has a molecular weight of 291.57 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenoxy)-3-methylbutan-2-one is sourced from PubChem (CID 78949293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).