3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde

C13H13NO3 — CID 117051891

IUPAC3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde
SMILESCc1cc(C(C)Oc2cccc(C=O)c2)on1
InChIInChI=1S/C13H13NO3/c1-9-6-13(17-14-9)10(2)16-12-5-3-4-11(7-12)8-15/h3-8,10H,1-2H3
InChIKeyJTVHUBSBRMYCBK-UHFFFAOYSA-N
MW231.25 g/mol
LogP2.94
Rot. Bonds4

About 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde

3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde (PubChem CID 117051891) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde.

Molecular Properties

Compound Name3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde
PubChem CID117051891
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde
SMILESCc1cc(C(C)Oc2cccc(C=O)c2)on1
InChIInChI=1S/C13H13NO3/c1-9-6-13(17-14-9)10(2)16-12-5-3-4-11(7-12)8-15/h3-8,10H,1-2H3
InChIKeyJTVHUBSBRMYCBK-UHFFFAOYSA-N
XLogP2.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 52.94
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-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde?
The IUPAC name of 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde (CID 117051891) is 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde.
What is the SMILES notation for 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde?
The canonical SMILES for 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde is Cc1cc(C(C)Oc2cccc(C=O)c2)on1.
What is the InChIKey of 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde?
The InChIKey is JTVHUBSBRMYCBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-9-6-13(17-14-9)10(2)16-12-5-3-4-11(7-12)8-15/h3-8,10H,1-2H3.
What are the key properties of 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde?
3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde has a molecular weight of 231.25 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methyl-1,2-oxazol-5-yl)ethoxy]benzaldehyde is sourced from PubChem (CID 117051891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).