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

C9H8O3 — CID 2795033

IUPAC2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1cccc2c1OCCO2
InChIInChI=1S/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2
InChIKeyBJXUCBAQZJITKD-UHFFFAOYSA-N
MW164.16 g/mol
LogP1.27
Rot. Bonds1

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

2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (PubChem CID 2795033) has the molecular formula C9H8O3 and a molecular weight of 164.16 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
PubChem CID2795033
Molecular FormulaC9H8O3
Molecular Weight164.16 g/mol
Exact Mass164.05
IUPAC Name2,3-dihydro-1,4-benzodioxine-5-carbaldehyde
SMILESO=Cc1cccc2c1OCCO2
InChIInChI=1S/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2
InChIKeyBJXUCBAQZJITKD-UHFFFAOYSA-N
XLogP1.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 51.27
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 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The IUPAC name of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde (CID 2795033) is 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is O=Cc1cccc2c1OCCO2.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
The InChIKey is BJXUCBAQZJITKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3/c10-6-7-2-1-3-8-9(7)12-5-4-11-8/h1-3,6H,4-5H2.
What are the key properties of 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde?
2,3-dihydro-1,4-benzodioxine-5-carbaldehyde has a molecular weight of 164.16 g/mol, XLogP of 1.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxine-5-carbaldehyde is sourced from PubChem (CID 2795033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).