ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate

C10H9BrO5 — CID 117466588

IUPACethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C10H9BrO5/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,12,14H,2H2,1H3
InChIKeyCRCCQDPAXFTSKO-UHFFFAOYSA-N
MW289.08 g/mol
LogP1.61
Rot. Bonds3

About ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate

ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate (PubChem CID 117466588) has the molecular formula C10H9BrO5 and a molecular weight of 289.08 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
PubChem CID117466588
Molecular FormulaC10H9BrO5
Molecular Weight289.08 g/mol
Exact Mass287.96
IUPAC Nameethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(O)c(O)c(Br)c1
InChIInChI=1S/C10H9BrO5/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,12,14H,2H2,1H3
InChIKeyCRCCQDPAXFTSKO-UHFFFAOYSA-N
XLogP1.61
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.08
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

ethyl 3-bromo-4,5-dihydroxybenzoate
CID 118096682
ethyl 2-(3,4-dihydroxy-5-methylphenyl)-2-oxoacetate
CID 117321438
ethyl 2-(3-fluoro-4,5-dihydroxyphenyl)-2-oxoacetate
CID 117328159
ethyl 2-(3-bromo-4,5-dimethylphenyl)-2-oxoacetate
CID 117458800
ethyl 2-(3-hydroxy-4,5-dimethylphenyl)-2-oxoacetate
CID 117317811
ethyl 2-(3-bromo-5-fluoro-4-methoxyphenyl)-2-oxoacetate
CID 117490190
ethyl 2-(3-bromo-5-methylphenyl)-2-oxoacetate
CID 117430307
ethyl 2-(3-fluoro-4-hydroxy-5-methoxyphenyl)-2-oxoacetate
CID 117356980
ethyl 2-(3-chloro-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117369049
ethyl 2-(3-cyano-5-fluoro-4-hydroxyphenyl)-2-oxoacetate
CID 117345994
ethyl 2-(4-hydroxyphenyl)-2-oxoacetate
CID 11715332
ethyl 2-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-2-oxoacetate
CID 117398681

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate?
The IUPAC name of ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate (CID 117466588) is ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate?
The canonical SMILES for ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate is CCOC(=O)C(=O)c1cc(O)c(O)c(Br)c1.
What is the InChIKey of ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate?
The InChIKey is CRCCQDPAXFTSKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrO5/c1-2-16-10(15)8(13)5-3-6(11)9(14)7(12)4-5/h3-4,12,14H,2H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate?
ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate has a molecular weight of 289.08 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-bromo-4,5-dihydroxyphenyl)-2-oxoacetate is sourced from PubChem (CID 117466588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).