6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

C9H7BrO3 — CID 10657833

IUPAC6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1c(Br)ccc2c1OCCO2
InChIInChI=1S/C9H7BrO3/c10-7-1-2-8-9(6(7)5-11)13-4-3-12-8/h1-2,5H,3-4H2
InChIKeyIBWRHEPVGJPSBP-UHFFFAOYSA-N
MW243.06 g/mol
LogP2.03
Rot. Bonds1

About 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde

6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 10657833) has the molecular formula C9H7BrO3 and a molecular weight of 243.06 g/mol. Its IUPAC name is 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID10657833
Molecular FormulaC9H7BrO3
Molecular Weight243.06 g/mol
Exact Mass241.96
IUPAC Name6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1c(Br)ccc2c1OCCO2
InChIInChI=1S/C9H7BrO3/c10-7-1-2-8-9(6(7)5-11)13-4-3-12-8/h1-2,5H,3-4H2
InChIKeyIBWRHEPVGJPSBP-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.06
LogP ≤ 52.03
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 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 10657833) is 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1c(Br)ccc2c1OCCO2.
What is the InChIKey of 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is IBWRHEPVGJPSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrO3/c10-7-1-2-8-9(6(7)5-11)13-4-3-12-8/h1-2,5H,3-4H2.
What are the key properties of 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 243.06 g/mol, XLogP of 2.03, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 10657833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).