3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal

C6H8N2O3 — CID 175423709

IUPAC3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal
SMILESCc1nn(CCC=O)c(=O)o1
InChIInChI=1S/C6H8N2O3/c1-5-7-8(3-2-4-9)6(10)11-5/h4H,2-3H2,1H3
InChIKeyNIZWWGWCVYKIHE-UHFFFAOYSA-N
MW156.14 g/mol
LogP-0.27
Rot. Bonds3

About 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal

3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal (PubChem CID 175423709) has the molecular formula C6H8N2O3 and a molecular weight of 156.14 g/mol. Its IUPAC name is 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal.

Molecular Properties

Compound Name3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal
PubChem CID175423709
Molecular FormulaC6H8N2O3
Molecular Weight156.14 g/mol
Exact Mass156.05
IUPAC Name3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal
SMILESCc1nn(CCC=O)c(=O)o1
InChIInChI=1S/C6H8N2O3/c1-5-7-8(3-2-4-9)6(10)11-5/h4H,2-3H2,1H3
InChIKeyNIZWWGWCVYKIHE-UHFFFAOYSA-N
XLogP-0.27
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.14
LogP ≤ 5-0.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal with MolForge

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

Launch Full Analysis

Related Compounds

CID 83826272
CID 83826272

Frequently Asked Questions

What is the IUPAC name of 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal?
The IUPAC name of 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal (CID 175423709) is 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal.
What is the SMILES notation for 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal?
The canonical SMILES for 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal is Cc1nn(CCC=O)c(=O)o1.
What is the InChIKey of 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal?
The InChIKey is NIZWWGWCVYKIHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O3/c1-5-7-8(3-2-4-9)6(10)11-5/h4H,2-3H2,1H3.
What are the key properties of 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal?
3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal has a molecular weight of 156.14 g/mol, XLogP of -0.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-methyl-2-oxo-1,3,4-oxadiazol-3-yl)propanal is sourced from PubChem (CID 175423709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).