4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

C12H12N2O2 — CID 139231876

IUPAC4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESC=CCCc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-11-12(14(15)16-13-11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyMDMFCUUIQZKKQX-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.09
Rot. Bonds4

About 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium

4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (PubChem CID 139231876) has the molecular formula C12H12N2O2 and a molecular weight of 216.24 g/mol. Its IUPAC name is 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.

Molecular Properties

Compound Name4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
PubChem CID139231876
Molecular FormulaC12H12N2O2
Molecular Weight216.24 g/mol
Exact Mass216.09
IUPAC Name4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium
SMILESC=CCCc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C12H12N2O2/c1-2-3-9-11-12(14(15)16-13-11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2
InChIKeyMDMFCUUIQZKKQX-UHFFFAOYSA-N
XLogP2.09
TPSA52.97 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The IUPAC name of 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium (CID 139231876) is 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium.
What is the SMILES notation for 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The canonical SMILES for 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is C=CCCc1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
The InChIKey is MDMFCUUIQZKKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2/c1-2-3-9-11-12(14(15)16-13-11)10-7-5-4-6-8-10/h2,4-8H,1,3,9H2.
What are the key properties of 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium?
4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium has a molecular weight of 216.24 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-but-3-enyl-2-oxido-3-phenyl-1,2,5-oxadiazol-2-ium is sourced from PubChem (CID 139231876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).