2-(2-bromo-3,4-dihydroxyphenyl)acetic acid

C8H7BrO4 — CID 54776284

IUPAC2-(2-bromo-3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(O)c1Br
InChIInChI=1S/C8H7BrO4/c9-7-4(3-6(11)12)1-2-5(10)8(7)13/h1-2,10,13H,3H2,(H,11,12)
InChIKeyIRRYSQFWHFSHRT-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.49
Rot. Bonds2

About 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid

2-(2-bromo-3,4-dihydroxyphenyl)acetic acid (PubChem CID 54776284) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid.

Molecular Properties

Compound Name2-(2-bromo-3,4-dihydroxyphenyl)acetic acid
PubChem CID54776284
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name2-(2-bromo-3,4-dihydroxyphenyl)acetic acid
SMILESO=C(O)Cc1ccc(O)c(O)c1Br
InChIInChI=1S/C8H7BrO4/c9-7-4(3-6(11)12)1-2-5(10)8(7)13/h1-2,10,13H,3H2,(H,11,12)
InChIKeyIRRYSQFWHFSHRT-UHFFFAOYSA-N
XLogP1.49
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.49
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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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid?
The IUPAC name of 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid (CID 54776284) is 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid.
What is the SMILES notation for 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid?
The canonical SMILES for 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid is O=C(O)Cc1ccc(O)c(O)c1Br.
What is the InChIKey of 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid?
The InChIKey is IRRYSQFWHFSHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c9-7-4(3-6(11)12)1-2-5(10)8(7)13/h1-2,10,13H,3H2,(H,11,12).
What are the key properties of 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid?
2-(2-bromo-3,4-dihydroxyphenyl)acetic acid has a molecular weight of 247.04 g/mol, XLogP of 1.49, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,4-dihydroxyphenyl)acetic acid is sourced from PubChem (CID 54776284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).