4-(4-methylphenyl)selenadiazole

C9H8N2Se — CID 4918299

IUPAC4-(4-methylphenyl)selenadiazole
SMILESCc1ccc(-c2c[se]nn2)cc1
InChIInChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2-6H,1H3
InChIKeyFSEQQQYNEQZOSO-UHFFFAOYSA-N
MW223.14 g/mol
LogP1.51
Rot. Bonds1

About 4-(4-methylphenyl)selenadiazole

4-(4-methylphenyl)selenadiazole (PubChem CID 4918299) has the molecular formula C9H8N2Se and a molecular weight of 223.14 g/mol. Its IUPAC name is 4-(4-methylphenyl)selenadiazole.

Molecular Properties

Compound Name4-(4-methylphenyl)selenadiazole
PubChem CID4918299
Molecular FormulaC9H8N2Se
Molecular Weight223.14 g/mol
Exact Mass223.99
IUPAC Name4-(4-methylphenyl)selenadiazole
SMILESCc1ccc(-c2c[se]nn2)cc1
InChIInChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2-6H,1H3
InChIKeyFSEQQQYNEQZOSO-UHFFFAOYSA-N
XLogP1.51
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.14
LogP ≤ 51.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-methylphenyl)selenadiazole 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-methylphenyl)selenadiazole?
The IUPAC name of 4-(4-methylphenyl)selenadiazole (CID 4918299) is 4-(4-methylphenyl)selenadiazole.
What is the SMILES notation for 4-(4-methylphenyl)selenadiazole?
The canonical SMILES for 4-(4-methylphenyl)selenadiazole is Cc1ccc(-c2c[se]nn2)cc1.
What is the InChIKey of 4-(4-methylphenyl)selenadiazole?
The InChIKey is FSEQQQYNEQZOSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N2Se/c1-7-2-4-8(5-3-7)9-6-12-11-10-9/h2-6H,1H3.
What are the key properties of 4-(4-methylphenyl)selenadiazole?
4-(4-methylphenyl)selenadiazole has a molecular weight of 223.14 g/mol, XLogP of 1.51, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylphenyl)selenadiazole is sourced from PubChem (CID 4918299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).