5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde

C9H7BrO4 — CID 84709614

IUPAC5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Br)cc(CO)c2c1OCO2
InChIInChI=1S/C9H7BrO4/c10-7-1-5(2-11)8-9(6(7)3-12)14-4-13-8/h1,3,11H,2,4H2
InChIKeyCHBLKBPNJMLUPN-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.48
Rot. Bonds2

About 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde

5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde (PubChem CID 84709614) has the molecular formula C9H7BrO4 and a molecular weight of 259.05 g/mol. Its IUPAC name is 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde.

Molecular Properties

Compound Name5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
PubChem CID84709614
Molecular FormulaC9H7BrO4
Molecular Weight259.05 g/mol
Exact Mass257.95
IUPAC Name5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde
SMILESO=Cc1c(Br)cc(CO)c2c1OCO2
InChIInChI=1S/C9H7BrO4/c10-7-1-5(2-11)8-9(6(7)3-12)14-4-13-8/h1,3,11H,2,4H2
InChIKeyCHBLKBPNJMLUPN-UHFFFAOYSA-N
XLogP1.48
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde with MolForge

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

Launch Full Analysis

Related Compounds

5-bromo-7-(2-oxopropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117458705
6-bromo-8-(2-hydroxypropyl)-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117484756
2-(6-bromo-7-formyl-1,3-benzodioxol-4-yl)-2-hydroxyacetic acid
CID 117487656
5-bromo-7-(4-oxobutan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117481527
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)methanol
CID 84709698
(6,7-dimethyl-1,3-benzodioxol-4-yl)methanol
CID 117278326
6-bromo-7-(3-hydroxypropyl)-1,3-benzodioxole-4-carbaldehyde
CID 117462717
8-[1-(aminomethyl)cyclopropyl]-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117496828
8-(1-aminopropan-2-yl)-6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
CID 117483072
5-chloro-7-(1-hydroxypropan-2-yl)-1,3-benzodioxole-4-carbaldehyde
CID 117358525
4-bromo-6-(hydroxymethyl)-1,3-benzodioxol-5-ol
CID 84705938

Frequently Asked Questions

What is the IUPAC name of 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde?
The IUPAC name of 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde (CID 84709614) is 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde.
What is the SMILES notation for 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde?
The canonical SMILES for 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde is O=Cc1c(Br)cc(CO)c2c1OCO2.
What is the InChIKey of 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde?
The InChIKey is CHBLKBPNJMLUPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO4/c10-7-1-5(2-11)8-9(6(7)3-12)14-4-13-8/h1,3,11H,2,4H2.
What are the key properties of 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde?
5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde has a molecular weight of 259.05 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-7-(hydroxymethyl)-1,3-benzodioxole-4-carbaldehyde is sourced from PubChem (CID 84709614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).