2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile

C9H5N3O2 — CID 1756

IUPAC2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
InChIKeyPMYJGTWUVVVOFO-UHFFFAOYSA-N
MW187.16 g/mol
LogP0.85
Rot. Bonds1

About 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile

2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 1756) has the molecular formula C9H5N3O2 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID1756
Molecular FormulaC9H5N3O2
Molecular Weight187.16 g/mol
Exact Mass187.04
IUPAC Name2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccccc2)no[n+]1[O-]
InChIInChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H
InChIKeyPMYJGTWUVVVOFO-UHFFFAOYSA-N
XLogP0.85
TPSA76.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Phenyl-1,2,5-oxadiazol-3-amine
CID 139132
4-Amino-3-phenylfuroxane
CID 687260
4,4''-(1,4-Phenylene)bis(3-cyano-1,2,5-oxadiazole 2-oxide)
CID 25269393
4,4''-(5-Fluoro-1,3-phenylene)bis(3-cyano-1,2,5-oxadiazole 2-oxide)
CID 25270070
4-Nitro-3-phenylfuroxan
CID 560674
5-Oxido-4-phenyl-1,2,5-oxadiazol-5-ium-3-carbonitrile
CID 5325387
3,4-Diphenyl-1,2,5-oxadiazole
CID 140581
3,4-Diphenyl-1,2,5-oxadiazole 2-oxide
CID 243037
3-Methyl-4-phenylfurazan
CID 139130
3-(Chloromethyl)-4-phenyl-1,2,5-oxadiazole 2-oxide
CID 10058975
3-Methyl-4-phenylfuroxan
CID 12219475
4-(4-Bromophenyl)-3-cyano-1,2,5-oxadiazole 2-oxide
CID 25269037

Frequently Asked Questions

What is the IUPAC name of 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 1756) is 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2ccccc2)no[n+]1[O-].
What is the InChIKey of 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is PMYJGTWUVVVOFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5N3O2/c10-6-8-9(11-14-12(8)13)7-4-2-1-3-5-7/h1-5H.
What are the key properties of 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile?
2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 187.16 g/mol, XLogP of 0.85, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-phenyl-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 1756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).