3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde

C11H7NO4 — CID 132588574

IUPAC3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1conc1-c1cccc2c1OCO2
InChIInChI=1S/C11H7NO4/c13-4-7-5-16-12-10(7)8-2-1-3-9-11(8)15-6-14-9/h1-5H,6H2
InChIKeySRKKMZHXLZBERQ-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.88
Rot. Bonds2

About 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde

3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde (PubChem CID 132588574) has the molecular formula C11H7NO4 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde
PubChem CID132588574
Molecular FormulaC11H7NO4
Molecular Weight217.18 g/mol
Exact Mass217.04
IUPAC Name3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde
SMILESO=Cc1conc1-c1cccc2c1OCO2
InChIInChI=1S/C11H7NO4/c13-4-7-5-16-12-10(7)8-2-1-3-9-11(8)15-6-14-9/h1-5H,6H2
InChIKeySRKKMZHXLZBERQ-UHFFFAOYSA-N
XLogP1.88
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde?
The IUPAC name of 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde (CID 132588574) is 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde.
What is the SMILES notation for 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde?
The canonical SMILES for 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde is O=Cc1conc1-c1cccc2c1OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde?
The InChIKey is SRKKMZHXLZBERQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO4/c13-4-7-5-16-12-10(7)8-2-1-3-9-11(8)15-6-14-9/h1-5H,6H2.
What are the key properties of 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde?
3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde has a molecular weight of 217.18 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-4-yl)-1,2-oxazole-4-carbaldehyde is sourced from PubChem (CID 132588574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).