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

C10H11BrO5 — CID 117469979

IUPACethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Br)cc(O)c1O
InChIInChI=1S/C10H11BrO5/c1-2-16-10(15)9(14)6-3-5(11)4-7(12)8(6)13/h3-4,9,12-14H,2H2,1H3
InChIKeyILRFYHALAJEFFP-UHFFFAOYSA-N
MW291.10 g/mol
LogP1.46
Rot. Bonds3

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

ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate (PubChem CID 117469979) has the molecular formula C10H11BrO5 and a molecular weight of 291.10 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
PubChem CID117469979
Molecular FormulaC10H11BrO5
Molecular Weight291.10 g/mol
Exact Mass289.98
IUPAC Nameethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
SMILESCCOC(=O)C(O)c1cc(Br)cc(O)c1O
InChIInChI=1S/C10H11BrO5/c1-2-16-10(15)9(14)6-3-5(11)4-7(12)8(6)13/h3-4,9,12-14H,2H2,1H3
InChIKeyILRFYHALAJEFFP-UHFFFAOYSA-N
XLogP1.46
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.10
LogP ≤ 51.46
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

methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
ethyl 2-(5-bromo-4-fluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117472829
ethyl 2-(2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 10198230
ethyl 2-(3,5-difluoro-2-hydroxyphenyl)-2-hydroxyacetate
CID 117335730
methyl 2-(5-bromo-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117466745
ethyl 2-hydroxy-2-(2,4,5-trifluoro-3-hydroxyphenyl)acetate
CID 117108858
ethyl 2-(3,5-difluoro-2-hydroxy-4-methylsulfonylphenyl)-2-hydroxyacetate
CID 117495234
ethyl 2-(5-chloro-3-ethyl-2-hydroxyphenyl)-2-hydroxyacetate
CID 117400446
ethyl 2-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-2-hydroxyacetate
CID 117484723
ethyl 2-(3-bromo-2-fluoro-4-hydroxyphenyl)-2-hydroxyacetate
CID 117472831
ethyl 2-(3-bromo-5-fluoro-2-hydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117492075

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate (CID 117469979) is ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate is CCOC(=O)C(O)c1cc(Br)cc(O)c1O.
What is the InChIKey of ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
The InChIKey is ILRFYHALAJEFFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO5/c1-2-16-10(15)9(14)6-3-5(11)4-7(12)8(6)13/h3-4,9,12-14H,2H2,1H3.
What are the key properties of ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate?
ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate has a molecular weight of 291.10 g/mol, XLogP of 1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117469979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).