methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate

C9H9BrO4 — CID 71579762

IUPACmethyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(O)cc1Br
InChIInChI=1S/C9H9BrO4/c1-14-9(13)3-5-2-7(11)8(12)4-6(5)10/h2,4,11-12H,3H2,1H3
InChIKeyOHSQNDQTFXPYER-UHFFFAOYSA-N
MW261.07 g/mol
LogP1.58
Rot. Bonds2

About methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate

methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate (PubChem CID 71579762) has the molecular formula C9H9BrO4 and a molecular weight of 261.07 g/mol. Its IUPAC name is methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate
PubChem CID71579762
Molecular FormulaC9H9BrO4
Molecular Weight261.07 g/mol
Exact Mass259.97
IUPAC Namemethyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate
SMILESCOC(=O)Cc1cc(O)c(O)cc1Br
InChIInChI=1S/C9H9BrO4/c1-14-9(13)3-5-2-7(11)8(12)4-6(5)10/h2,4,11-12H,3H2,1H3
InChIKeyOHSQNDQTFXPYER-UHFFFAOYSA-N
XLogP1.58
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.07
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate?
The IUPAC name of methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate (CID 71579762) is methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate is COC(=O)Cc1cc(O)c(O)cc1Br.
What is the InChIKey of methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate?
The InChIKey is OHSQNDQTFXPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO4/c1-14-9(13)3-5-2-7(11)8(12)4-6(5)10/h2,4,11-12H,3H2,1H3.
What are the key properties of methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate?
methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate has a molecular weight of 261.07 g/mol, XLogP of 1.58, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-4,5-dihydroxyphenyl)acetate is sourced from PubChem (CID 71579762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).