N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate

C10H9N3O3 — CID 135818400

IUPACN-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
SMILESC/C([O-])=N\c1ccccc1-[n+]1cc(=O)o[nH]1
InChIInChI=1S/C10H9N3O3/c1-7(14)11-8-4-2-3-5-9(8)13-6-10(15)16-12-13/h2-6H,1H3,(H-,11,12,14,15)
InChIKeyLVQUOUWAFYICAA-UHFFFAOYSA-N
MW219.20 g/mol
LogP-0.35
Rot. Bonds2

About N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate

N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate (PubChem CID 135818400) has the molecular formula C10H9N3O3 and a molecular weight of 219.20 g/mol. Its IUPAC name is N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate.

Molecular Properties

Compound NameN-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
PubChem CID135818400
Molecular FormulaC10H9N3O3
Molecular Weight219.20 g/mol
Exact Mass219.06
IUPAC NameN-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate
SMILESC/C([O-])=N\c1ccccc1-[n+]1cc(=O)o[nH]1
InChIInChI=1S/C10H9N3O3/c1-7(14)11-8-4-2-3-5-9(8)13-6-10(15)16-12-13/h2-6H,1H3,(H-,11,12,14,15)
InChIKeyLVQUOUWAFYICAA-UHFFFAOYSA-N
XLogP-0.35
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.20
LogP ≤ 5-0.35
H-Bond Donors ≤ 51
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'}

Analyze N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate 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 N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The IUPAC name of N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate (CID 135818400) is N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate.
What is the SMILES notation for N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The canonical SMILES for N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate is C/C([O-])=N\c1ccccc1-[n+]1cc(=O)o[nH]1.
What is the InChIKey of N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
The InChIKey is LVQUOUWAFYICAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O3/c1-7(14)11-8-4-2-3-5-9(8)13-6-10(15)16-12-13/h2-6H,1H3,(H-,11,12,14,15).
What are the key properties of N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate?
N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate has a molecular weight of 219.20 g/mol, XLogP of -0.35, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-2H-oxadiazol-3-ium-3-yl)phenyl]ethanimidate is sourced from PubChem (CID 135818400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).