2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde

C8H7BrO3 — CID 90134025

IUPAC2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
SMILESO=CC(Br)c1ccc(O)c(O)c1
InChIInChI=1S/C8H7BrO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H
InChIKeyUGPPHNXSALYHHH-UHFFFAOYSA-N
MW231.04 g/mol
LogP1.73
Rot. Bonds2

About 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde

2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde (PubChem CID 90134025) has the molecular formula C8H7BrO3 and a molecular weight of 231.04 g/mol. Its IUPAC name is 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
PubChem CID90134025
Molecular FormulaC8H7BrO3
Molecular Weight231.04 g/mol
Exact Mass229.96
IUPAC Name2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde
SMILESO=CC(Br)c1ccc(O)c(O)c1
InChIInChI=1S/C8H7BrO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H
InChIKeyUGPPHNXSALYHHH-UHFFFAOYSA-N
XLogP1.73
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.04
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde?
The IUPAC name of 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde (CID 90134025) is 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde.
What is the SMILES notation for 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde?
The canonical SMILES for 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde is O=CC(Br)c1ccc(O)c(O)c1.
What is the InChIKey of 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde?
The InChIKey is UGPPHNXSALYHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO3/c9-6(4-10)5-1-2-7(11)8(12)3-5/h1-4,6,11-12H.
What are the key properties of 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde?
2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde has a molecular weight of 231.04 g/mol, XLogP of 1.73, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(3,4-dihydroxyphenyl)acetaldehyde is sourced from PubChem (CID 90134025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).