3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one

C8H8N3O2+ — CID 5245741

IUPAC3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one
SMILESNc1ccccc1-[n+]1cc(=O)o[nH]1
InChIInChI=1S/C8H7N3O2/c9-6-3-1-2-4-7(6)11-5-8(12)13-10-11/h1-5H,(H2-,9,10,12)/p+1
InChIKeyJSUCGNQCNQBTEB-UHFFFAOYSA-O
MW178.17 g/mol
LogP-0.17
Rot. Bonds1

About 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one

3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one (PubChem CID 5245741) has the molecular formula C8H8N3O2+ and a molecular weight of 178.17 g/mol. Its IUPAC name is 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one.

Molecular Properties

Compound Name3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one
PubChem CID5245741
Molecular FormulaC8H8N3O2+
Molecular Weight178.17 g/mol
Exact Mass178.06
IUPAC Name3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one
SMILESNc1ccccc1-[n+]1cc(=O)o[nH]1
InChIInChI=1S/C8H7N3O2/c9-6-3-1-2-4-7(6)11-5-8(12)13-10-11/h1-5H,(H2-,9,10,12)/p+1
InChIKeyJSUCGNQCNQBTEB-UHFFFAOYSA-O
XLogP-0.17
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.17
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one?
The IUPAC name of 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one (CID 5245741) is 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one.
What is the SMILES notation for 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one?
The canonical SMILES for 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one is Nc1ccccc1-[n+]1cc(=O)o[nH]1.
What is the InChIKey of 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one?
The InChIKey is JSUCGNQCNQBTEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H7N3O2/c9-6-3-1-2-4-7(6)11-5-8(12)13-10-11/h1-5H,(H2-,9,10,12)/p+1.
What are the key properties of 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one?
3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one has a molecular weight of 178.17 g/mol, XLogP of -0.17, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminophenyl)-2H-oxadiazol-3-ium-5-one is sourced from PubChem (CID 5245741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).