4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

C10H7N3O3 — CID 25269733

IUPAC4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESCOc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIInChI=1S/C10H7N3O3/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,1H3
InChIKeyRSJHJMLVLIXCST-UHFFFAOYSA-N
MW217.18 g/mol
LogP0.86
Rot. Bonds2

About 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile

4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (PubChem CID 25269733) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
PubChem CID25269733
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile
SMILESCOc1ccc(-c2no[n+]([O-])c2C#N)cc1
InChIInChI=1S/C10H7N3O3/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,1H3
InChIKeyRSJHJMLVLIXCST-UHFFFAOYSA-N
XLogP0.86
TPSA85.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile 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 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile (CID 25269733) is 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is COc1ccc(-c2no[n+]([O-])c2C#N)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
The InChIKey is RSJHJMLVLIXCST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c1-15-8-4-2-7(3-5-8)10-9(6-11)13(14)16-12-10/h2-5H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile?
4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile has a molecular weight of 217.18 g/mol, XLogP of 0.86, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxido-1,2,5-oxadiazol-2-ium-3-carbonitrile is sourced from PubChem (CID 25269733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).