5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde

C8H7BrO4 — CID 25033523

IUPAC5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde
SMILESCOc1c(Br)cc(O)c(O)c1C=O
InChIInChI=1S/C8H7BrO4/c1-13-8-4(3-10)7(12)6(11)2-5(8)9/h2-3,11-12H,1H3
InChIKeyAYYXPGPMLRMGTR-UHFFFAOYSA-N
MW247.04 g/mol
LogP1.68
Rot. Bonds2

About 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde

5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde (PubChem CID 25033523) has the molecular formula C8H7BrO4 and a molecular weight of 247.04 g/mol. Its IUPAC name is 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde.

Molecular Properties

Compound Name5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde
PubChem CID25033523
Molecular FormulaC8H7BrO4
Molecular Weight247.04 g/mol
Exact Mass245.95
IUPAC Name5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde
SMILESCOc1c(Br)cc(O)c(O)c1C=O
InChIInChI=1S/C8H7BrO4/c1-13-8-4(3-10)7(12)6(11)2-5(8)9/h2-3,11-12H,1H3
InChIKeyAYYXPGPMLRMGTR-UHFFFAOYSA-N
XLogP1.68
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde?
The IUPAC name of 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde (CID 25033523) is 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde.
What is the SMILES notation for 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde?
The canonical SMILES for 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde is COc1c(Br)cc(O)c(O)c1C=O.
What is the InChIKey of 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde?
The InChIKey is AYYXPGPMLRMGTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO4/c1-13-8-4(3-10)7(12)6(11)2-5(8)9/h2-3,11-12H,1H3.
What are the key properties of 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde?
5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde has a molecular weight of 247.04 g/mol, XLogP of 1.68, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3-dihydroxy-6-methoxybenzaldehyde is sourced from PubChem (CID 25033523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).