3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde

C6H8ClNO2 — CID 175586416

IUPAC3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde
SMILESCCC1(C=O)CC(Cl)=NO1
InChIInChI=1S/C6H8ClNO2/c1-2-6(4-9)3-5(7)8-10-6/h4H,2-3H2,1H3
InChIKeyLRLBAYBUBJPAHE-UHFFFAOYSA-N
MW161.59 g/mol
LogP1.31
Rot. Bonds2

About 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde

3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde (PubChem CID 175586416) has the molecular formula C6H8ClNO2 and a molecular weight of 161.59 g/mol. Its IUPAC name is 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde.

Molecular Properties

Compound Name3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde
PubChem CID175586416
Molecular FormulaC6H8ClNO2
Molecular Weight161.59 g/mol
Exact Mass161.02
IUPAC Name3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde
SMILESCCC1(C=O)CC(Cl)=NO1
InChIInChI=1S/C6H8ClNO2/c1-2-6(4-9)3-5(7)8-10-6/h4H,2-3H2,1H3
InChIKeyLRLBAYBUBJPAHE-UHFFFAOYSA-N
XLogP1.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.59
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde?
The IUPAC name of 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde (CID 175586416) is 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde.
What is the SMILES notation for 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde?
The canonical SMILES for 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde is CCC1(C=O)CC(Cl)=NO1.
What is the InChIKey of 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde?
The InChIKey is LRLBAYBUBJPAHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO2/c1-2-6(4-9)3-5(7)8-10-6/h4H,2-3H2,1H3.
What are the key properties of 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde?
3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde has a molecular weight of 161.59 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-ethyl-4H-1,2-oxazole-5-carbaldehyde is sourced from PubChem (CID 175586416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).