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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Related Compounds

1H-Benzotriazole
CID 7220
2,1,3-Benzothiadiazol-4-amine
CID 69845
1-Aminobenzotriazole
CID 1367
2,1,3-Benzothiadiazole
CID 67502
1H-Benzotriazol-6-amine
CID 76844
2,1,3-Benzothiadiazole-2(S(sup IV))-4,5-diamine
CID 768453
sodium 1H-benzotriazolide
CID 3517935
2,1,3-Benzothiadiazol-5-amine
CID 314313
4-Amino-7-nitrobenzofurazan
CID 601894
1-Chlorobenzotriazole
CID 88761
2H-1,2,3-Benzotriazol-2-amine
CID 295514
4-Nitro-2,1,3-benzoxadiazol-5-amine
CID 555700

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).