4-bromo-1,3-benzodioxole-5-carbaldehyde

C8H5BrO3 — CID 11601059

IUPAC4-bromo-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1Br)OCO2
InChIInChI=1S/C8H5BrO3/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-3H,4H2
InChIKeyQBVZVVIMRXNRKU-UHFFFAOYSA-N
MW229.03 g/mol
LogP1.99
Rot. Bonds1

About 4-bromo-1,3-benzodioxole-5-carbaldehyde

4-bromo-1,3-benzodioxole-5-carbaldehyde (PubChem CID 11601059) has the molecular formula C8H5BrO3 and a molecular weight of 229.03 g/mol. Its IUPAC name is 4-bromo-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name4-bromo-1,3-benzodioxole-5-carbaldehyde
PubChem CID11601059
Molecular FormulaC8H5BrO3
Molecular Weight229.03 g/mol
Exact Mass227.94
IUPAC Name4-bromo-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1Br)OCO2
InChIInChI=1S/C8H5BrO3/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-3H,4H2
InChIKeyQBVZVVIMRXNRKU-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.03
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 4-bromo-1,3-benzodioxole-5-carbaldehyde (CID 11601059) is 4-bromo-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 4-bromo-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 4-bromo-1,3-benzodioxole-5-carbaldehyde is O=Cc1ccc2c(c1Br)OCO2.
What is the InChIKey of 4-bromo-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is QBVZVVIMRXNRKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrO3/c9-7-5(3-10)1-2-6-8(7)12-4-11-6/h1-3H,4H2.
What are the key properties of 4-bromo-1,3-benzodioxole-5-carbaldehyde?
4-bromo-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 229.03 g/mol, XLogP of 1.99, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 11601059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).