4-(selenadiazol-4-yl)aniline

C8H7N3Se — CID 71339856

IUPAC4-(selenadiazol-4-yl)aniline
SMILESNc1ccc(-c2c[se]nn2)cc1
InChIInChI=1S/C8H7N3Se/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKeyKTBNAJCJNIKFSV-UHFFFAOYSA-N
MW224.13 g/mol
LogP0.78
Rot. Bonds1

About 4-(selenadiazol-4-yl)aniline

4-(selenadiazol-4-yl)aniline (PubChem CID 71339856) has the molecular formula C8H7N3Se and a molecular weight of 224.13 g/mol. Its IUPAC name is 4-(selenadiazol-4-yl)aniline.

Molecular Properties

Compound Name4-(selenadiazol-4-yl)aniline
PubChem CID71339856
Molecular FormulaC8H7N3Se
Molecular Weight224.13 g/mol
Exact Mass224.98
IUPAC Name4-(selenadiazol-4-yl)aniline
SMILESNc1ccc(-c2c[se]nn2)cc1
InChIInChI=1S/C8H7N3Se/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2
InChIKeyKTBNAJCJNIKFSV-UHFFFAOYSA-N
XLogP0.78
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.13
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(selenadiazol-4-yl)aniline?
The IUPAC name of 4-(selenadiazol-4-yl)aniline (CID 71339856) is 4-(selenadiazol-4-yl)aniline.
What is the SMILES notation for 4-(selenadiazol-4-yl)aniline?
The canonical SMILES for 4-(selenadiazol-4-yl)aniline is Nc1ccc(-c2c[se]nn2)cc1.
What is the InChIKey of 4-(selenadiazol-4-yl)aniline?
The InChIKey is KTBNAJCJNIKFSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3Se/c9-7-3-1-6(2-4-7)8-5-12-11-10-8/h1-5H,9H2.
What are the key properties of 4-(selenadiazol-4-yl)aniline?
4-(selenadiazol-4-yl)aniline has a molecular weight of 224.13 g/mol, XLogP of 0.78, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(selenadiazol-4-yl)aniline is sourced from PubChem (CID 71339856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).