5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate

C9H7N3O3 — CID 137303815

IUPAC5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate
SMILES[H]/N=C(\[O-])c1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C9H7N3O3/c10-8(13)7-9(14)15-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2-,10,11,13,14)
InChIKeyXWROIKNDIYXJEB-UHFFFAOYSA-N
MW205.17 g/mol
LogP-1.07
Rot. Bonds2

About 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate

5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate (PubChem CID 137303815) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate.

Molecular Properties

Compound Name5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate
PubChem CID137303815
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate
SMILES[H]/N=C(\[O-])c1c(=O)o[nH][n+]1-c1ccccc1
InChIInChI=1S/C9H7N3O3/c10-8(13)7-9(14)15-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2-,10,11,13,14)
InChIKeyXWROIKNDIYXJEB-UHFFFAOYSA-N
XLogP-1.07
TPSA96.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 5-1.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate?
The IUPAC name of 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate (CID 137303815) is 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate.
What is the SMILES notation for 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate?
The canonical SMILES for 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate is [H]/N=C(\[O-])c1c(=O)o[nH][n+]1-c1ccccc1.
What is the InChIKey of 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate?
The InChIKey is XWROIKNDIYXJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c10-8(13)7-9(14)15-11-12(7)6-4-2-1-3-5-6/h1-5H,(H2-,10,11,13,14).
What are the key properties of 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate?
5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate has a molecular weight of 205.17 g/mol, XLogP of -1.07, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-oxo-3-phenyl-2H-oxadiazol-3-ium-4-carboximidate is sourced from PubChem (CID 137303815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).