methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate

C9H8BrFO5 — CID 117475569

IUPACmethyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C9H8BrFO5/c1-16-9(15)8(14)5-3(11)2-4(12)7(13)6(5)10/h2,8,12-14H,1H3
InChIKeyCKSYZCFLTLOHSX-UHFFFAOYSA-N
MW295.06 g/mol
LogP1.21
Rot. Bonds2

About methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate

methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate (PubChem CID 117475569) has the molecular formula C9H8BrFO5 and a molecular weight of 295.06 g/mol. Its IUPAC name is methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
PubChem CID117475569
Molecular FormulaC9H8BrFO5
Molecular Weight295.06 g/mol
Exact Mass293.95
IUPAC Namemethyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1c(F)cc(O)c(O)c1Br
InChIInChI=1S/C9H8BrFO5/c1-16-9(15)8(14)5-3(11)2-4(12)7(13)6(5)10/h2,8,12-14H,1H3
InChIKeyCKSYZCFLTLOHSX-UHFFFAOYSA-N
XLogP1.21
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.06
LogP ≤ 51.21
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-(2-bromo-6-fluoro-4-hydroxy-3-methoxyphenyl)-2-hydroxyacetate
CID 117493779
methyl 2-(3-bromo-2-fluoro-6-hydroxy-5-methoxyphenyl)-2-hydroxyacetate
CID 117493783
methyl 2-hydroxy-2-(2,3,6-trifluorophenyl)acetate
CID 117313680
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-(2,3-difluoro-6-hydroxyphenyl)-2-hydroxyacetate
CID 117310490
methyl 2-(2-chloro-3,4-dihydroxy-6-methylphenyl)-2-hydroxyacetate
CID 117369055
methyl 2-(4-fluoro-2-hydroxy-6-methoxyphenyl)-2-hydroxyacetate
CID 117331982
methyl 2-hydroxy-2-(3,4,5-trifluoro-2-hydroxyphenyl)acetate
CID 117344142
methyl 2-(4-bromo-2-hydroxy-3-methoxy-6-methylphenyl)-2-hydroxyacetate
CID 117490298
methyl 2-(2,6-difluoro-3,5-dimethoxyphenyl)-2-hydroxyacetate
CID 117409610
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(6-bromo-2-hydroxy-3-methylphenyl)-2-hydroxyacetate
CID 117439457

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate (CID 117475569) is methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate is COC(=O)C(O)c1c(F)cc(O)c(O)c1Br.
What is the InChIKey of methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate?
The InChIKey is CKSYZCFLTLOHSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO5/c1-16-9(15)8(14)5-3(11)2-4(12)7(13)6(5)10/h2,8,12-14H,1H3.
What are the key properties of methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate?
methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate has a molecular weight of 295.06 g/mol, XLogP of 1.21, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-6-fluoro-3,4-dihydroxyphenyl)-2-hydroxyacetate is sourced from PubChem (CID 117475569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).