2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid

C11H11BrO4 — CID 117109051

IUPAC2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid
SMILESCc1c(C)c(Br)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C11H11BrO4/c1-4-5(2)9(13)7(6(3)8(4)12)10(14)11(15)16/h13H,1-3H3,(H,15,16)
InChIKeyDANJYGIBSUROSV-UHFFFAOYSA-N
MW287.11 g/mol
LogP2.35
Rot. Bonds2

About 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid

2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid (PubChem CID 117109051) has the molecular formula C11H11BrO4 and a molecular weight of 287.11 g/mol. Its IUPAC name is 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid
PubChem CID117109051
Molecular FormulaC11H11BrO4
Molecular Weight287.11 g/mol
Exact Mass285.98
IUPAC Name2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid
SMILESCc1c(C)c(Br)c(C)c(C(=O)C(=O)O)c1O
InChIInChI=1S/C11H11BrO4/c1-4-5(2)9(13)7(6(3)8(4)12)10(14)11(15)16/h13H,1-3H3,(H,15,16)
InChIKeyDANJYGIBSUROSV-UHFFFAOYSA-N
XLogP2.35
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.11
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid (CID 117109051) is 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid is Cc1c(C)c(Br)c(C)c(C(=O)C(=O)O)c1O.
What is the InChIKey of 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid?
The InChIKey is DANJYGIBSUROSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrO4/c1-4-5(2)9(13)7(6(3)8(4)12)10(14)11(15)16/h13H,1-3H3,(H,15,16).
What are the key properties of 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid?
2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid has a molecular weight of 287.11 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117109051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).