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

C9H6N2O3 — CID 136641157

IUPAC4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde
SMILESO=Cc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C9H6N2O3/c12-5-6-1-3-7(4-2-6)8-10-9(13)14-11-8/h1-5H,(H,10,11,13)
InChIKeyXBMSUNCPVYPPTH-UHFFFAOYSA-N
MW190.16 g/mol
LogP0.84
Rot. Bonds2

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

4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde (PubChem CID 136641157) has the molecular formula C9H6N2O3 and a molecular weight of 190.16 g/mol. Its IUPAC name is 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde.

Molecular Properties

Compound Name4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde
PubChem CID136641157
Molecular FormulaC9H6N2O3
Molecular Weight190.16 g/mol
Exact Mass190.04
IUPAC Name4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde
SMILESO=Cc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C9H6N2O3/c12-5-6-1-3-7(4-2-6)8-10-9(13)14-11-8/h1-5H,(H,10,11,13)
InChIKeyXBMSUNCPVYPPTH-UHFFFAOYSA-N
XLogP0.84
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.16
LogP ≤ 50.84
H-Bond Donors ≤ 51
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 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde?
The IUPAC name of 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde (CID 136641157) is 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde.
What is the SMILES notation for 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde?
The canonical SMILES for 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde is O=Cc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde?
The InChIKey is XBMSUNCPVYPPTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6N2O3/c12-5-6-1-3-7(4-2-6)8-10-9(13)14-11-8/h1-5H,(H,10,11,13).
What are the key properties of 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde?
4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde has a molecular weight of 190.16 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)benzaldehyde is sourced from PubChem (CID 136641157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).