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

C12H4N6O4 — CID 25269393

IUPAC4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-]
InChIInChI=1S/C12H4N6O4/c13-5-9-11(15-21-17(9)19)7-1-2-8(4-3-7)12-10(6-14)18(20)22-16-12/h1-4H
InChIKeyPWMRBIOVMKULOQ-UHFFFAOYSA-N
MW296.20 g/mol
LogP0.01
Rot. Bonds2

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

4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 25269393) has the molecular formula C12H4N6O4 and a molecular weight of 296.20 g/mol. Its IUPAC name is 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID25269393
Molecular FormulaC12H4N6O4
Molecular Weight296.20 g/mol
Exact Mass296.03
IUPAC Name4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESN#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-]
InChIInChI=1S/C12H4N6O4/c13-5-9-11(15-21-17(9)19)7-1-2-8(4-3-7)12-10(6-14)18(20)22-16-12/h1-4H
InChIKeyPWMRBIOVMKULOQ-UHFFFAOYSA-N
XLogP0.01
TPSA153.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.20
LogP ≤ 50.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 25269393) is 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is N#Cc1c(-c2ccc(-c3no[n+]([O-])c3C#N)cc2)no[n+]1[O-].
What is the InChIKey of 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is PWMRBIOVMKULOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H4N6O4/c13-5-9-11(15-21-17(9)19)7-1-2-8(4-3-7)12-10(6-14)18(20)22-16-12/h1-4H.
What are the key properties of 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 296.20 g/mol, XLogP of 0.01, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-cyano-5-oxido-1,2,5-oxadiazol-5-ium-3-yl)phenyl]-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 25269393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).