3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde

C8H9NO3 — CID 14439320

IUPAC3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1cc(C2CCOC2)no1
InChIInChI=1S/C8H9NO3/c10-4-7-3-8(9-12-7)6-1-2-11-5-6/h3-4,6H,1-2,5H2
InChIKeyISRDMSCRHFEPCF-UHFFFAOYSA-N
MW167.16 g/mol
LogP0.99
Rot. Bonds2

About 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde

3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde (PubChem CID 14439320) has the molecular formula C8H9NO3 and a molecular weight of 167.16 g/mol. Its IUPAC name is 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde
PubChem CID14439320
Molecular FormulaC8H9NO3
Molecular Weight167.16 g/mol
Exact Mass167.06
IUPAC Name3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde
SMILESO=Cc1cc(C2CCOC2)no1
InChIInChI=1S/C8H9NO3/c10-4-7-3-8(9-12-7)6-1-2-11-5-6/h3-4,6H,1-2,5H2
InChIKeyISRDMSCRHFEPCF-UHFFFAOYSA-N
XLogP0.99
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.16
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde (CID 14439320) is 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde is O=Cc1cc(C2CCOC2)no1.
What is the InChIKey of 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde?
The InChIKey is ISRDMSCRHFEPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3/c10-4-7-3-8(9-12-7)6-1-2-11-5-6/h3-4,6H,1-2,5H2.
What are the key properties of 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde?
3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde has a molecular weight of 167.16 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-3-yl)-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 14439320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).