2,1,3-benzoselenadiazol-4-amine

C6H5N3Se — CID 2772962

IUPAC2,1,3-benzoselenadiazol-4-amine
SMILESNc1cccc2n[se]nc12
InChIInChI=1S/C6H5N3Se/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
InChIKeyHPSPYVQQELOQOO-UHFFFAOYSA-N
MW198.09 g/mol
LogP0.27
Rot. Bonds

About 2,1,3-benzoselenadiazol-4-amine

2,1,3-benzoselenadiazol-4-amine (PubChem CID 2772962) has the molecular formula C6H5N3Se and a molecular weight of 198.09 g/mol. Its IUPAC name is 2,1,3-benzoselenadiazol-4-amine.

Molecular Properties

Compound Name2,1,3-benzoselenadiazol-4-amine
PubChem CID2772962
Molecular FormulaC6H5N3Se
Molecular Weight198.09 g/mol
Exact Mass198.96
IUPAC Name2,1,3-benzoselenadiazol-4-amine
SMILESNc1cccc2n[se]nc12
InChIInChI=1S/C6H5N3Se/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2
InChIKeyHPSPYVQQELOQOO-UHFFFAOYSA-N
XLogP0.27
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.09
LogP ≤ 50.27
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 2,1,3-benzoselenadiazol-4-amine?
The IUPAC name of 2,1,3-benzoselenadiazol-4-amine (CID 2772962) is 2,1,3-benzoselenadiazol-4-amine.
What is the SMILES notation for 2,1,3-benzoselenadiazol-4-amine?
The canonical SMILES for 2,1,3-benzoselenadiazol-4-amine is Nc1cccc2n[se]nc12.
What is the InChIKey of 2,1,3-benzoselenadiazol-4-amine?
The InChIKey is HPSPYVQQELOQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3Se/c7-4-2-1-3-5-6(4)9-10-8-5/h1-3H,7H2.
What are the key properties of 2,1,3-benzoselenadiazol-4-amine?
2,1,3-benzoselenadiazol-4-amine has a molecular weight of 198.09 g/mol, XLogP of 0.27, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoselenadiazol-4-amine is sourced from PubChem (CID 2772962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).