2,1,3-benzoselenadiazole-5,6-diamine

C6H6N4Se — CID 175387284

IUPAC2,1,3-benzoselenadiazole-5,6-diamine
SMILESNc1cc2n[se]nc2cc1N
InChIInChI=1S/C6H6N4Se/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2
InChIKeyIGMAJDOURIDNDN-UHFFFAOYSA-N
MW213.10 g/mol
LogP-0.15
Rot. Bonds

About 2,1,3-benzoselenadiazole-5,6-diamine

2,1,3-benzoselenadiazole-5,6-diamine (PubChem CID 175387284) has the molecular formula C6H6N4Se and a molecular weight of 213.10 g/mol. Its IUPAC name is 2,1,3-benzoselenadiazole-5,6-diamine.

Molecular Properties

Compound Name2,1,3-benzoselenadiazole-5,6-diamine
PubChem CID175387284
Molecular FormulaC6H6N4Se
Molecular Weight213.10 g/mol
Exact Mass213.98
IUPAC Name2,1,3-benzoselenadiazole-5,6-diamine
SMILESNc1cc2n[se]nc2cc1N
InChIInChI=1S/C6H6N4Se/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2
InChIKeyIGMAJDOURIDNDN-UHFFFAOYSA-N
XLogP-0.15
TPSA77.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.10
LogP ≤ 5-0.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-benzoselenadiazole-5,6-diamine?
The IUPAC name of 2,1,3-benzoselenadiazole-5,6-diamine (CID 175387284) is 2,1,3-benzoselenadiazole-5,6-diamine.
What is the SMILES notation for 2,1,3-benzoselenadiazole-5,6-diamine?
The canonical SMILES for 2,1,3-benzoselenadiazole-5,6-diamine is Nc1cc2n[se]nc2cc1N.
What is the InChIKey of 2,1,3-benzoselenadiazole-5,6-diamine?
The InChIKey is IGMAJDOURIDNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N4Se/c7-3-1-5-6(2-4(3)8)10-11-9-5/h1-2H,7-8H2.
What are the key properties of 2,1,3-benzoselenadiazole-5,6-diamine?
2,1,3-benzoselenadiazole-5,6-diamine has a molecular weight of 213.10 g/mol, XLogP of -0.15, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,1,3-benzoselenadiazole-5,6-diamine is sourced from PubChem (CID 175387284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).