1-(2-bromo-4-methylphenoxy)butan-2-one

C11H13BrO2 — CID 62040640

IUPAC1-(2-bromo-4-methylphenoxy)butan-2-one
SMILESCCC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C11H13BrO2/c1-3-9(13)7-14-11-5-4-8(2)6-10(11)12/h4-6H,3,7H2,1-2H3
InChIKeyRURYIYRGOGAOCY-UHFFFAOYSA-N
MW257.13 g/mol
LogP3.12
Rot. Bonds4

About 1-(2-bromo-4-methylphenoxy)butan-2-one

1-(2-bromo-4-methylphenoxy)butan-2-one (PubChem CID 62040640) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is 1-(2-bromo-4-methylphenoxy)butan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-methylphenoxy)butan-2-one
PubChem CID62040640
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Name1-(2-bromo-4-methylphenoxy)butan-2-one
SMILESCCC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C11H13BrO2/c1-3-9(13)7-14-11-5-4-8(2)6-10(11)12/h4-6H,3,7H2,1-2H3
InChIKeyRURYIYRGOGAOCY-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,4-dibromophenoxy)butan-2-one
CID 62038524
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N,N-di(propan-2-yl)acetamide
CID 965418
butyl 2-(2-bromo-4-methylphenoxy)acetate
CID 54940989
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
3-(2-bromo-4-methylphenoxy)-2,2-dimethylpropanoic acid
CID 20984394
2-(2-bromo-4-methylphenoxy)-1-(3,4-dimethylphenyl)ethanone
CID 60624093
2-(2-bromo-4-methylphenoxy)-N-(methylcarbamoyl)acetamide
CID 7949226
2-bromo-4-methyl-1-propoxybenzene
CID 21057754
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)-N-propylacetamide
CID 60682396
2-(2-bromo-4-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403271
2-(2-bromo-4-methylphenoxy)-N,N-bis(2-methylpropyl)acetamide
CID 19169501

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-methylphenoxy)butan-2-one?
The IUPAC name of 1-(2-bromo-4-methylphenoxy)butan-2-one (CID 62040640) is 1-(2-bromo-4-methylphenoxy)butan-2-one.
What is the SMILES notation for 1-(2-bromo-4-methylphenoxy)butan-2-one?
The canonical SMILES for 1-(2-bromo-4-methylphenoxy)butan-2-one is CCC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of 1-(2-bromo-4-methylphenoxy)butan-2-one?
The InChIKey is RURYIYRGOGAOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-3-9(13)7-14-11-5-4-8(2)6-10(11)12/h4-6H,3,7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-methylphenoxy)butan-2-one?
1-(2-bromo-4-methylphenoxy)butan-2-one has a molecular weight of 257.13 g/mol, XLogP of 3.12, 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-methylphenoxy)butan-2-one is sourced from PubChem (CID 62040640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).