4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one

C12H13N2O2+ — CID 134909830

IUPAC4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESC=CCCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-11-12(15)16-13-14(11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2/p+1
InChIKeyHTOPQQUGGVNVPU-UHFFFAOYSA-O
MW217.25 g/mol
LogP1.36
Rot. Bonds4

About 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one

4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one (PubChem CID 134909830) has the molecular formula C12H13N2O2+ and a molecular weight of 217.25 g/mol. Its IUPAC name is 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
PubChem CID134909830
Molecular FormulaC12H13N2O2+
Molecular Weight217.25 g/mol
Exact Mass217.10
IUPAC Name4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one
SMILESC=CCCc1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-11-12(15)16-13-14(11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2/p+1
InChIKeyHTOPQQUGGVNVPU-UHFFFAOYSA-O
XLogP1.36
TPSA49.88 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.25
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one (CID 134909830) is 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one is C=CCCc1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one?
The InChIKey is HTOPQQUGGVNVPU-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-9-11-12(15)16-13-14(11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2/p+1.
What are the key properties of 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one?
4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one has a molecular weight of 217.25 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-3-phenyl-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 134909830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).