1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone

C9H9BrO3 — CID 15547800

IUPAC1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)cc(Br)c1O
InChIInChI=1S/C9H9BrO3/c1-5(11)6-3-7(10)9(12)8(4-6)13-2/h3-4,12H,1-2H3
InChIKeyMHDBGUWHPJEHNN-UHFFFAOYSA-N
MW245.07 g/mol
LogP2.37
Rot. Bonds2

About 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone

1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone (PubChem CID 15547800) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone
PubChem CID15547800
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Name1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone
SMILESCOc1cc(C(C)=O)cc(Br)c1O
InChIInChI=1S/C9H9BrO3/c1-5(11)6-3-7(10)9(12)8(4-6)13-2/h3-4,12H,1-2H3
InChIKeyMHDBGUWHPJEHNN-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone?
The IUPAC name of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone (CID 15547800) is 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone?
The canonical SMILES for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone is COc1cc(C(C)=O)cc(Br)c1O.
What is the InChIKey of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone?
The InChIKey is MHDBGUWHPJEHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-5(11)6-3-7(10)9(12)8(4-6)13-2/h3-4,12H,1-2H3.
What are the key properties of 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone?
1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone has a molecular weight of 245.07 g/mol, XLogP of 2.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-hydroxy-5-methoxyphenyl)ethanone is sourced from PubChem (CID 15547800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).