1-(3-bromo-4-methoxyphenyl)ethanone

C9H9BrO2 — CID 611661

IUPAC1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1Br
InChIInChI=1S/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKeyJYPGOBDETCKKKV-UHFFFAOYSA-N
MW229.07 g/mol
LogP2.66
Rot. Bonds2

About 1-(3-bromo-4-methoxyphenyl)ethanone

1-(3-bromo-4-methoxyphenyl)ethanone (PubChem CID 611661) has the molecular formula C9H9BrO2 and a molecular weight of 229.07 g/mol. Its IUPAC name is 1-(3-bromo-4-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methoxyphenyl)ethanone
PubChem CID611661
Molecular FormulaC9H9BrO2
Molecular Weight229.07 g/mol
Exact Mass227.98
IUPAC Name1-(3-bromo-4-methoxyphenyl)ethanone
SMILESCOc1ccc(C(C)=O)cc1Br
InChIInChI=1S/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3
InChIKeyJYPGOBDETCKKKV-UHFFFAOYSA-N
XLogP2.66
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.07
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-methoxyphenyl)ethanone (CID 611661) is 1-(3-bromo-4-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-methoxyphenyl)ethanone is COc1ccc(C(C)=O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-methoxyphenyl)ethanone?
The InChIKey is JYPGOBDETCKKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO2/c1-6(11)7-3-4-9(12-2)8(10)5-7/h3-5H,1-2H3.
What are the key properties of 1-(3-bromo-4-methoxyphenyl)ethanone?
1-(3-bromo-4-methoxyphenyl)ethanone has a molecular weight of 229.07 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methoxyphenyl)ethanone is sourced from PubChem (CID 611661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).