1,3-benzodioxole-5-carbaldehyde

C8H6O3 — CID 8438

IUPAC1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
InChIKeySATCULPHIDQDRE-UHFFFAOYSA-N
MW150.13 g/mol
LogP1.23
Rot. Bonds1

About 1,3-benzodioxole-5-carbaldehyde

1,3-benzodioxole-5-carbaldehyde (PubChem CID 8438) has the molecular formula C8H6O3 and a molecular weight of 150.13 g/mol. Its IUPAC name is 1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name1,3-benzodioxole-5-carbaldehyde
PubChem CID8438
Molecular FormulaC8H6O3
Molecular Weight150.13 g/mol
Exact Mass150.03
IUPAC Name1,3-benzodioxole-5-carbaldehyde
SMILESO=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2
InChIKeySATCULPHIDQDRE-UHFFFAOYSA-N
XLogP1.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.13
LogP ≤ 51.23
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 1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of 1,3-benzodioxole-5-carbaldehyde (CID 8438) is 1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for 1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for 1,3-benzodioxole-5-carbaldehyde is O=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 1,3-benzodioxole-5-carbaldehyde?
The InChIKey is SATCULPHIDQDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-4H,5H2.
What are the key properties of 1,3-benzodioxole-5-carbaldehyde?
1,3-benzodioxole-5-carbaldehyde has a molecular weight of 150.13 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 8438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).