5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde

C8H9BrO3 — CID 151704148

IUPAC5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Br)C=CC=C(C=O)C1O
InChIInChI=1S/C8H9BrO3/c1-12-8(9)4-2-3-6(5-10)7(8)11/h2-5,7,11H,1H3
InChIKeyRFFMOWSHBIUUMS-UHFFFAOYSA-N
MW233.06 g/mol
LogP0.78
Rot. Bonds2

About 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde

5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde (PubChem CID 151704148) has the molecular formula C8H9BrO3 and a molecular weight of 233.06 g/mol. Its IUPAC name is 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde.

Molecular Properties

Compound Name5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
PubChem CID151704148
Molecular FormulaC8H9BrO3
Molecular Weight233.06 g/mol
Exact Mass231.97
IUPAC Name5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde
SMILESCOC1(Br)C=CC=C(C=O)C1O
InChIInChI=1S/C8H9BrO3/c1-12-8(9)4-2-3-6(5-10)7(8)11/h2-5,7,11H,1H3
InChIKeyRFFMOWSHBIUUMS-UHFFFAOYSA-N
XLogP0.78
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde 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-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The IUPAC name of 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde (CID 151704148) is 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde.
What is the SMILES notation for 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The canonical SMILES for 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde is COC1(Br)C=CC=C(C=O)C1O.
What is the InChIKey of 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
The InChIKey is RFFMOWSHBIUUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrO3/c1-12-8(9)4-2-3-6(5-10)7(8)11/h2-5,7,11H,1H3.
What are the key properties of 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde?
5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde has a molecular weight of 233.06 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-hydroxy-5-methoxycyclohexa-1,3-diene-1-carbaldehyde is sourced from PubChem (CID 151704148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).