2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde

C12H12N2O3 — CID 115038771

IUPAC2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde
SMILESCC(C)n1nc(-c2ccccc2C=O)oc1=O
InChIInChI=1S/C12H12N2O3/c1-8(2)14-12(16)17-11(13-14)10-6-4-3-5-9(10)7-15/h3-8H,1-2H3
InChIKeyFTIFBJYWRUGTCF-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.90
Rot. Bonds3

About 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde

2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde (PubChem CID 115038771) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde.

Molecular Properties

Compound Name2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde
PubChem CID115038771
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde
SMILESCC(C)n1nc(-c2ccccc2C=O)oc1=O
InChIInChI=1S/C12H12N2O3/c1-8(2)14-12(16)17-11(13-14)10-6-4-3-5-9(10)7-15/h3-8H,1-2H3
InChIKeyFTIFBJYWRUGTCF-UHFFFAOYSA-N
XLogP1.90
TPSA65.10 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde?
The IUPAC name of 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde (CID 115038771) is 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde.
What is the SMILES notation for 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde?
The canonical SMILES for 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde is CC(C)n1nc(-c2ccccc2C=O)oc1=O.
What is the InChIKey of 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde?
The InChIKey is FTIFBJYWRUGTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-8(2)14-12(16)17-11(13-14)10-6-4-3-5-9(10)7-15/h3-8H,1-2H3.
What are the key properties of 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde?
2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde has a molecular weight of 232.24 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-4-propan-2-yl-1,3,4-oxadiazol-2-yl)benzaldehyde is sourced from PubChem (CID 115038771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).