2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid

C8H6Br2O4 — CID 54589805

IUPAC2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H6Br2O4/c9-6-3(2-5(12)13)1-4(11)8(14)7(6)10/h1,11,14H,2H2,(H,12,13)
InChIKeyWZCWYJGRTOEZPC-UHFFFAOYSA-N
MW325.94 g/mol
LogP2.25
Rot. Bonds2

About 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid

2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid (PubChem CID 54589805) has the molecular formula C8H6Br2O4 and a molecular weight of 325.94 g/mol. Its IUPAC name is 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
PubChem CID54589805
Molecular FormulaC8H6Br2O4
Molecular Weight325.94 g/mol
Exact Mass323.86
IUPAC Name2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1cc(O)c(O)c(Br)c1Br
InChIInChI=1S/C8H6Br2O4/c9-6-3(2-5(12)13)1-4(11)8(14)7(6)10/h1,11,14H,2H2,(H,12,13)
InChIKeyWZCWYJGRTOEZPC-UHFFFAOYSA-N
XLogP2.25
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.94
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

3-Bromo-4,5-dihydroxybenzoic acid
CID 162935
(2-Bromo-3,4-dihydroxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)methanone (16)
CID 56928726
2,3-Dibromo-4,5-dihydroxylbenzophenone
CID 46911010
2-(2,3-Dibromo-4,5-dihydroxyphenyl)ethyl hydrogen sulfate
CID 11502039
2,3-Dibromo-4,5-Dihydroxybenzaldehyde
CID 11346984
(2-Bromo-4,5-dihydroxyphenyl)(2,5-dibromo-3,4-dihydroxyphenyl)methanone (18)
CID 56928727
(3-Bromo-4,5-dihydroxyphenyl)(2,3-dibromo-4,5-dihydroxyphenyl)methanone
CID 50899659
Qabmwyherqjvht-uhfffaoysa-
CID 11219575
Methyl 2-(3-bromo-5-hydroxy-4-methoxyphenyl)-3-(2,3-dibromo-4,5-dihydroxyphenyl)propanoate
CID 11444290
2,3-Dibromo-4,5-Dihydroxyphenylethanol
CID 11500585
3-(2,3-Dibromo-4,5-dihydroxyphenyl)-2-methylpropanal
CID 10969787
3-Bromo-4-hydroxy-5-methoxyphenylacetic acid
CID 519805

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid (CID 54589805) is 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid is O=C(O)Cc1cc(O)c(O)c(Br)c1Br.
What is the InChIKey of 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
The InChIKey is WZCWYJGRTOEZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6Br2O4/c9-6-3(2-5(12)13)1-4(11)8(14)7(6)10/h1,11,14H,2H2,(H,12,13).
What are the key properties of 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid?
2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid has a molecular weight of 325.94 g/mol, XLogP of 2.25, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibromo-4,5-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 54589805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).