5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine

C8H7N3O2 — CID 687260

IUPAC5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine
SMILESNc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H7N3O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10)
InChIKeyNAIAWBPXNSMQDE-UHFFFAOYSA-N
MW177.16 g/mol
LogP0.56
Rot. Bonds1

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

5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine (PubChem CID 687260) has the molecular formula C8H7N3O2 and a molecular weight of 177.16 g/mol. Its IUPAC name is 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine.

Molecular Properties

Compound Name5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine
PubChem CID687260
Molecular FormulaC8H7N3O2
Molecular Weight177.16 g/mol
Exact Mass177.05
IUPAC Name5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine
SMILESNc1no[n+]([O-])c1-c1ccccc1
InChIInChI=1S/C8H7N3O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10)
InChIKeyNAIAWBPXNSMQDE-UHFFFAOYSA-N
XLogP0.56
TPSA78.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.16
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine?
The IUPAC name of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine (CID 687260) is 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine.
What is the SMILES notation for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine?
The canonical SMILES for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine is Nc1no[n+]([O-])c1-c1ccccc1.
What is the InChIKey of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine?
The InChIKey is NAIAWBPXNSMQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O2/c9-8-7(11(12)13-10-8)6-4-2-1-3-5-6/h1-5H,(H2,9,10).
What are the key properties of 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine?
5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine has a molecular weight of 177.16 g/mol, XLogP of 0.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-amine is sourced from PubChem (CID 687260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).