5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine

C13H12N4Se — CID 139215943

IUPAC5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
SMILESNc1c(NCc2ccccc2)ccc2n[se]nc12
InChIInChI=1S/C13H12N4Se/c14-12-10(6-7-11-13(12)17-18-16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2
InChIKeyOSTXTYDYUMJSRK-UHFFFAOYSA-N
MW303.23 g/mol
LogP1.88
Rot. Bonds3

About 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine

5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine (PubChem CID 139215943) has the molecular formula C13H12N4Se and a molecular weight of 303.23 g/mol. Its IUPAC name is 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine.

Molecular Properties

Compound Name5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
PubChem CID139215943
Molecular FormulaC13H12N4Se
Molecular Weight303.23 g/mol
Exact Mass304.02
IUPAC Name5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine
SMILESNc1c(NCc2ccccc2)ccc2n[se]nc12
InChIInChI=1S/C13H12N4Se/c14-12-10(6-7-11-13(12)17-18-16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2
InChIKeyOSTXTYDYUMJSRK-UHFFFAOYSA-N
XLogP1.88
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.23
LogP ≤ 51.88
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 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The IUPAC name of 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine (CID 139215943) is 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine.
What is the SMILES notation for 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The canonical SMILES for 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine is Nc1c(NCc2ccccc2)ccc2n[se]nc12.
What is the InChIKey of 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
The InChIKey is OSTXTYDYUMJSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4Se/c14-12-10(6-7-11-13(12)17-18-16-11)15-8-9-4-2-1-3-5-9/h1-7,15H,8,14H2.
What are the key properties of 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine?
5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine has a molecular weight of 303.23 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-benzyl-2,1,3-benzoselenadiazole-4,5-diamine is sourced from PubChem (CID 139215943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).