4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine

C4H4N6O3 — CID 139229247

IUPAC4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine
SMILESNc1nnc(-c2no[n+]([O-])c2N)o1
InChIInChI=1S/C4H4N6O3/c5-2-1(9-13-10(2)11)3-7-8-4(6)12-3/h5H2,(H2,6,8)
InChIKeyBXRXULDTAURVGI-UHFFFAOYSA-N
MW184.11 g/mol
LogP-1.48
Rot. Bonds1

About 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine

4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine (PubChem CID 139229247) has the molecular formula C4H4N6O3 and a molecular weight of 184.11 g/mol. Its IUPAC name is 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine.

Molecular Properties

Compound Name4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine
PubChem CID139229247
Molecular FormulaC4H4N6O3
Molecular Weight184.11 g/mol
Exact Mass184.03
IUPAC Name4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine
SMILESNc1nnc(-c2no[n+]([O-])c2N)o1
InChIInChI=1S/C4H4N6O3/c5-2-1(9-13-10(2)11)3-7-8-4(6)12-3/h5H2,(H2,6,8)
InChIKeyBXRXULDTAURVGI-UHFFFAOYSA-N
XLogP-1.48
TPSA143.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.11
LogP ≤ 5-1.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine?
The IUPAC name of 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine (CID 139229247) is 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine.
What is the SMILES notation for 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine?
The canonical SMILES for 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine is Nc1nnc(-c2no[n+]([O-])c2N)o1.
What is the InChIKey of 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine?
The InChIKey is BXRXULDTAURVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4N6O3/c5-2-1(9-13-10(2)11)3-7-8-4(6)12-3/h5H2,(H2,6,8).
What are the key properties of 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine?
4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine has a molecular weight of 184.11 g/mol, XLogP of -1.48, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-1,3,4-oxadiazol-2-yl)-2-oxido-1,2,5-oxadiazol-2-ium-3-amine is sourced from PubChem (CID 139229247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).