methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate

C9H9BrO5 — CID 117443512

IUPACmethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cc(O)c1O
InChIInChI=1S/C9H9BrO5/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12/h2-3,8,11-13H,1H3
InChIKeyUZVIWLHNHTTWKX-UHFFFAOYSA-N
MW277.07 g/mol
LogP1.07
Rot. Bonds2

About methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate

methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate (PubChem CID 117443512) has the molecular formula C9H9BrO5 and a molecular weight of 277.07 g/mol. Its IUPAC name is methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
PubChem CID117443512
Molecular FormulaC9H9BrO5
Molecular Weight277.07 g/mol
Exact Mass275.96
IUPAC Namemethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc(Br)cc(O)c1O
InChIInChI=1S/C9H9BrO5/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12/h2-3,8,11-13H,1H3
InChIKeyUZVIWLHNHTTWKX-UHFFFAOYSA-N
XLogP1.07
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.07
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117469979
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 117344142
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
CID 117475569
methyl 2-(3-bromo-5-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466749
methyl 2-(5-bromo-2-hydroxy-4-methoxy-3-methylphenyl)-2-hydroxyacetate
CID 117490300
methyl (2R)-2-amino-2-(5-bromo-3-fluoro-2-hydroxyphenyl)acetate
CID 131264522
methyl 2-(6-bromo-2,3-dihydro-1H-inden-4-yl)-2-hydroxyacetate
CID 117458807
methyl 2-hydroxy-2-(2-hydroxy-4,5-dimethylphenyl)acetate
CID 117300142

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate (CID 117443512) is methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc(Br)cc(O)c1O.
What is the InChIKey of methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The InChIKey is UZVIWLHNHTTWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO5/c1-15-9(14)8(13)5-2-4(10)3-6(11)7(5)12/h2-3,8,11-13H,1H3.
What are the key properties of methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate has a molecular weight of 277.07 g/mol, XLogP of 1.07, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117443512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).