1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid

C11H9BrO4 — CID 609537

IUPAC1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
SMILESCC1(O)C(=O)c2ccccc2C1(Br)C(=O)O
InChIInChI=1S/C11H9BrO4/c1-10(16)8(13)6-4-2-3-5-7(6)11(10,12)9(14)15/h2-5,16H,1H3,(H,14,15)
InChIKeyAGXUMVZXANBXDY-UHFFFAOYSA-N
MW285.09 g/mol
LogP1.31
Rot. Bonds1

About 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid

1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid (PubChem CID 609537) has the molecular formula C11H9BrO4 and a molecular weight of 285.09 g/mol. Its IUPAC name is 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid.

Molecular Properties

Compound Name1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
PubChem CID609537
Molecular FormulaC11H9BrO4
Molecular Weight285.09 g/mol
Exact Mass283.97
IUPAC Name1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid
SMILESCC1(O)C(=O)c2ccccc2C1(Br)C(=O)O
InChIInChI=1S/C11H9BrO4/c1-10(16)8(13)6-4-2-3-5-7(6)11(10,12)9(14)15/h2-5,16H,1H3,(H,14,15)
InChIKeyAGXUMVZXANBXDY-UHFFFAOYSA-N
XLogP1.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid?
The IUPAC name of 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid (CID 609537) is 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid.
What is the SMILES notation for 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid?
The canonical SMILES for 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid is CC1(O)C(=O)c2ccccc2C1(Br)C(=O)O.
What is the InChIKey of 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid?
The InChIKey is AGXUMVZXANBXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO4/c1-10(16)8(13)6-4-2-3-5-7(6)11(10,12)9(14)15/h2-5,16H,1H3,(H,14,15).
What are the key properties of 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid?
1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid has a molecular weight of 285.09 g/mol, XLogP of 1.31, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-hydroxy-2-methyl-3-oxoindene-1-carboxylic acid is sourced from PubChem (CID 609537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).