3-(3-bromo-1,2-oxazol-5-yl)propanal

C6H6BrNO2 — CID 87347954

IUPAC3-(3-bromo-1,2-oxazol-5-yl)propanal
SMILESO=CCCc1cc(Br)no1
InChIInChI=1S/C6H6BrNO2/c7-6-4-5(10-8-6)2-1-3-9/h3-4H,1-2H2
InChIKeyARMFXSSMUKUVII-UHFFFAOYSA-N
MW204.02 g/mol
LogP1.57
Rot. Bonds3

About 3-(3-bromo-1,2-oxazol-5-yl)propanal

3-(3-bromo-1,2-oxazol-5-yl)propanal (PubChem CID 87347954) has the molecular formula C6H6BrNO2 and a molecular weight of 204.02 g/mol. Its IUPAC name is 3-(3-bromo-1,2-oxazol-5-yl)propanal.

Molecular Properties

Compound Name3-(3-bromo-1,2-oxazol-5-yl)propanal
PubChem CID87347954
Molecular FormulaC6H6BrNO2
Molecular Weight204.02 g/mol
Exact Mass202.96
IUPAC Name3-(3-bromo-1,2-oxazol-5-yl)propanal
SMILESO=CCCc1cc(Br)no1
InChIInChI=1S/C6H6BrNO2/c7-6-4-5(10-8-6)2-1-3-9/h3-4H,1-2H2
InChIKeyARMFXSSMUKUVII-UHFFFAOYSA-N
XLogP1.57
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.02
LogP ≤ 51.57
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 3-(3-bromo-1,2-oxazol-5-yl)propanal?
The IUPAC name of 3-(3-bromo-1,2-oxazol-5-yl)propanal (CID 87347954) is 3-(3-bromo-1,2-oxazol-5-yl)propanal.
What is the SMILES notation for 3-(3-bromo-1,2-oxazol-5-yl)propanal?
The canonical SMILES for 3-(3-bromo-1,2-oxazol-5-yl)propanal is O=CCCc1cc(Br)no1.
What is the InChIKey of 3-(3-bromo-1,2-oxazol-5-yl)propanal?
The InChIKey is ARMFXSSMUKUVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrNO2/c7-6-4-5(10-8-6)2-1-3-9/h3-4H,1-2H2.
What are the key properties of 3-(3-bromo-1,2-oxazol-5-yl)propanal?
3-(3-bromo-1,2-oxazol-5-yl)propanal has a molecular weight of 204.02 g/mol, XLogP of 1.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-1,2-oxazol-5-yl)propanal is sourced from PubChem (CID 87347954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).