2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone

C13H15BrO2 — CID 64982207

IUPAC2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
SMILESCOc1ccc(CC(=O)C2CCC2)cc1Br
InChIInChI=1S/C13H15BrO2/c1-16-13-6-5-9(7-11(13)14)8-12(15)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3
InChIKeyLCJWRNHWIIZYIQ-UHFFFAOYSA-N
MW283.16 g/mol
LogP3.37
Rot. Bonds4

About 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone

2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone (PubChem CID 64982207) has the molecular formula C13H15BrO2 and a molecular weight of 283.16 g/mol. Its IUPAC name is 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone.

Molecular Properties

Compound Name2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
PubChem CID64982207
Molecular FormulaC13H15BrO2
Molecular Weight283.16 g/mol
Exact Mass282.03
IUPAC Name2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone
SMILESCOc1ccc(CC(=O)C2CCC2)cc1Br
InChIInChI=1S/C13H15BrO2/c1-16-13-6-5-9(7-11(13)14)8-12(15)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3
InChIKeyLCJWRNHWIIZYIQ-UHFFFAOYSA-N
XLogP3.37
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.16
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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1-(3-aminocyclopentyl)-2-(3-bromo-4-methoxyphenyl)ethanone
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1-cyclohexyl-2-(3,4-dimethoxyphenyl)ethanone
CID 60863000
1-(2-aminocyclohexyl)-2-(3-bromo-4-methoxyphenyl)ethanone
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CID 114964723
2-(3-bromo-4-methoxyphenyl)-N-cyclopropylacetamide
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1-(3-amino-2-bicyclo[2.2.1]heptanyl)-2-(3-bromo-4-methoxyphenyl)ethanone
CID 116580920
1-(2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl)-2-(3-bromo-4-methoxyphenyl)ethanone
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1-(3-bromo-4-methoxyphenyl)-3-piperidin-3-ylpropan-2-one
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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone?
The IUPAC name of 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone (CID 64982207) is 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone.
What is the SMILES notation for 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone?
The canonical SMILES for 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone is COc1ccc(CC(=O)C2CCC2)cc1Br.
What is the InChIKey of 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone?
The InChIKey is LCJWRNHWIIZYIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO2/c1-16-13-6-5-9(7-11(13)14)8-12(15)10-3-2-4-10/h5-7,10H,2-4,8H2,1H3.
What are the key properties of 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone?
2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone has a molecular weight of 283.16 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methoxyphenyl)-1-cyclobutylethanone is sourced from PubChem (CID 64982207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).