N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide

C13H15N3O3 — CID 135897902

IUPACN-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C13H15N3O3/c1-13(2,3)15(17)9-11-12(14-19-16(11)18)10-7-5-4-6-8-10/h4-9H,1-3H3/b15-9-
InChIKeyGFLLQARRUWKXFT-DHDCSXOGSA-N
MW261.28 g/mol
LogP1.70
Rot. Bonds2

About N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide

N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide (PubChem CID 135897902) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide.

Molecular Properties

Compound NameN-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide
PubChem CID135897902
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide
SMILESCC(C)(C)/[N+]([O-])=C/c1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C13H15N3O3/c1-13(2,3)15(17)9-11-12(14-19-16(11)18)10-7-5-4-6-8-10/h4-9H,1-3H3/b15-9-
InChIKeyGFLLQARRUWKXFT-DHDCSXOGSA-N
XLogP1.70
TPSA79.04 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide?
The IUPAC name of N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide (CID 135897902) is N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide.
What is the SMILES notation for N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide?
The canonical SMILES for N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide is CC(C)(C)/[N+]([O-])=C/c1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide?
The InChIKey is GFLLQARRUWKXFT-DHDCSXOGSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-13(2,3)15(17)9-11-12(14-19-16(11)18)10-7-5-4-6-8-10/h4-9H,1-3H3/b15-9-.
What are the key properties of N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide?
N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide has a molecular weight of 261.28 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-1-(2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-yl)methanimine oxide is sourced from PubChem (CID 135897902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).