2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile

C16H11N3O3 — CID 86581191

IUPAC2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(COc3ccccc3)cc2)no[n+]1[O-]
InChIInChI=1S/C16H11N3O3/c17-10-15-16(18-22-19(15)20)13-8-6-12(7-9-13)11-21-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyAUQRKUCZBZWUPA-UHFFFAOYSA-N
MW293.28 g/mol
LogP2.43
Rot. Bonds4

About 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile

2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 86581191) has the molecular formula C16H11N3O3 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID86581191
Molecular FormulaC16H11N3O3
Molecular Weight293.28 g/mol
Exact Mass293.08
IUPAC Name2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(COc3ccccc3)cc2)no[n+]1[O-]
InChIInChI=1S/C16H11N3O3/c17-10-15-16(18-22-19(15)20)13-8-6-12(7-9-13)11-21-14-4-2-1-3-5-14/h1-9H,11H2
InChIKeyAUQRKUCZBZWUPA-UHFFFAOYSA-N
XLogP2.43
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 86581191) is 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2ccc(COc3ccccc3)cc2)no[n+]1[O-].
What is the InChIKey of 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is AUQRKUCZBZWUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O3/c17-10-15-16(18-22-19(15)20)13-8-6-12(7-9-13)11-21-14-4-2-1-3-5-14/h1-9H,11H2.
What are the key properties of 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile?
2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 293.28 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxido-4-[4-(phenoxymethyl)phenyl]-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 86581191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).