2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid

C8H5BrO5 — CID 117406297

IUPAC2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Br)c(O)c1O
InChIInChI=1S/C8H5BrO5/c9-4-2-1-3(5(10)7(4)12)6(11)8(13)14/h1-2,10,12H,(H,13,14)
InChIKeyMCHQOAGBGAGQFD-UHFFFAOYSA-N
MW261.03 g/mol
LogP1.13
Rot. Bonds2

About 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid

2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid (PubChem CID 117406297) has the molecular formula C8H5BrO5 and a molecular weight of 261.03 g/mol. Its IUPAC name is 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
PubChem CID117406297
Molecular FormulaC8H5BrO5
Molecular Weight261.03 g/mol
Exact Mass259.93
IUPAC Name2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid
SMILESO=C(O)C(=O)c1ccc(Br)c(O)c1O
InChIInChI=1S/C8H5BrO5/c9-4-2-1-3(5(10)7(4)12)6(11)8(13)14/h1-2,10,12H,(H,13,14)
InChIKeyMCHQOAGBGAGQFD-UHFFFAOYSA-N
XLogP1.13
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.03
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid?
The IUPAC name of 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid (CID 117406297) is 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid.
What is the SMILES notation for 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid?
The canonical SMILES for 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid is O=C(O)C(=O)c1ccc(Br)c(O)c1O.
What is the InChIKey of 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid?
The InChIKey is MCHQOAGBGAGQFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO5/c9-4-2-1-3(5(10)7(4)12)6(11)8(13)14/h1-2,10,12H,(H,13,14).
What are the key properties of 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid?
2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid has a molecular weight of 261.03 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2,3-dihydroxyphenyl)-2-oxoacetic acid is sourced from PubChem (CID 117406297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).