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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Related Compounds

2-(5-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-oxoacetic acid
CID 117466574
2-(5-bromo-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117484747
2-(5-chloro-2-hydroxy-3,6-dimethylphenyl)-2-oxoacetic acid
CID 117329357
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclohexane-1-carboxylic acid
CID 117114036
2-(5-chloro-3-fluoro-2-hydroxy-6-methylphenyl)-2-oxoacetic acid
CID 117337074
1-(5-bromo-2-hydroxy-3,4,6-trimethylphenyl)cyclobutane-1-carboxylic acid
CID 117114294
2-(4-chloro-3-hydroxy-1-methyl-5,6,7,8-tetrahydronaphthalen-2-yl)-2-oxoacetic acid
CID 117425126
4,6-dihydroxy-2,5-dimethylbenzene-1,3-dicarboxylic acid
CID 90345911
2-(5-chloro-2-hydroxy-6-methyl-3-propan-2-ylphenyl)-2-oxoacetic acid
CID 117394923
3-amino-1-(3-bromo-4-hydroxy-2,5,6-trimethylphenyl)propan-1-one
CID 115113444
4-bromo-2-chloro-5,6-dihydroxy-3-methylbenzoic acid
CID 141171161
2-(5-bromo-2-hydroxy-3,4-dimethylphenyl)acetic acid
CID 83901744

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).