1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one

C13H17BrO2 — CID 43161797

IUPAC1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H17BrO2/c1-4-9(5-2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9H,4-5H2,1-3H3
InChIKeyXBPTVDUQHYXOMQ-UHFFFAOYSA-N
MW285.18 g/mol
LogP4.08
Rot. Bonds5

About 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one

1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one (PubChem CID 43161797) has the molecular formula C13H17BrO2 and a molecular weight of 285.18 g/mol. Its IUPAC name is 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
PubChem CID43161797
Molecular FormulaC13H17BrO2
Molecular Weight285.18 g/mol
Exact Mass284.04
IUPAC Name1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C13H17BrO2/c1-4-9(5-2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9H,4-5H2,1-3H3
InChIKeyXBPTVDUQHYXOMQ-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-3-methylbutan-1-one
CID 116923287
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(5-bromo-2-methoxyphenyl)-2-(4-nitrophenyl)butan-1-one
CID 142064479
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
2-(hydroxymethyl)-1-(2-methoxy-5-propan-2-ylphenyl)butan-1-one
CID 116923029
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
1-(2,4-dimethoxyphenyl)-2-ethylbutan-1-one
CID 114971207
2-(5-bromo-2-methoxyphenyl)-N-ethyl-2-oxoacetamide
CID 82124362
1-(5-bromo-2-methoxyphenyl)-3-chloropropan-1-one
CID 82050030
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
2-ethyl-1-(5-iodo-2-methoxyphenyl)hexan-1-one
CID 43339711
N-(5-bromo-2-methoxyphenyl)-2-(hydroxymethyl)-N-methylbutanamide
CID 115186443

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one?
The IUPAC name of 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one (CID 43161797) is 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one?
The canonical SMILES for 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one is CCC(CC)C(=O)c1cc(Br)ccc1OC.
What is the InChIKey of 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one?
The InChIKey is XBPTVDUQHYXOMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO2/c1-4-9(5-2)13(15)11-8-10(14)6-7-12(11)16-3/h6-9H,4-5H2,1-3H3.
What are the key properties of 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one?
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one has a molecular weight of 285.18 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one is sourced from PubChem (CID 43161797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).