2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde

C9H7BrO3 — CID 87358758

IUPAC2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)OC(CBr)O2
InChIInChI=1S/C9H7BrO3/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3,5,9H,4H2
InChIKeyXEEQDFYXWDWWNC-UHFFFAOYSA-N
MW243.06 g/mol
LogP1.99
Rot. Bonds2

About 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde

2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde (PubChem CID 87358758) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde
PubChem CID87358758
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)OC(CBr)O2
InChIInChI=1S/C9H7BrO3/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3,5,9H,4H2
InChIKeyXEEQDFYXWDWWNC-UHFFFAOYSA-N
XLogP1.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde (CID 87358758) is 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde is O=Cc1ccc2c(c1)OC(CBr)O2.
What is the InChIKey of 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is XEEQDFYXWDWWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-4-9-12-7-2-1-6(5-11)3-8(7)13-9/h1-3,5,9H,4H2.
What are the key properties of 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde?
2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 243.06 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 87358758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).