4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile

C8Br2N4Se — CID 142291628

IUPAC4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c(Br)c2n[se]nc2c1Br
InChIInChI=1S/C8Br2N4Se/c9-5-3(1-11)4(2-12)6(10)8-7(5)13-15-14-8
InChIKeyWERACCFFGDSEII-UHFFFAOYSA-N
MW390.88 g/mol
LogP1.96
Rot. Bonds

About 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile

4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile (PubChem CID 142291628) has the molecular formula C8Br2N4Se and a molecular weight of 390.88 g/mol. Its IUPAC name is 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile.

Molecular Properties

Compound Name4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile
PubChem CID142291628
Molecular FormulaC8Br2N4Se
Molecular Weight390.88 g/mol
Exact Mass389.77
IUPAC Name4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile
SMILESN#Cc1c(C#N)c(Br)c2n[se]nc2c1Br
InChIInChI=1S/C8Br2N4Se/c9-5-3(1-11)4(2-12)6(10)8-7(5)13-15-14-8
InChIKeyWERACCFFGDSEII-UHFFFAOYSA-N
XLogP1.96
TPSA73.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.88
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile?
The IUPAC name of 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile (CID 142291628) is 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile.
What is the SMILES notation for 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile?
The canonical SMILES for 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile is N#Cc1c(C#N)c(Br)c2n[se]nc2c1Br.
What is the InChIKey of 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile?
The InChIKey is WERACCFFGDSEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C8Br2N4Se/c9-5-3(1-11)4(2-12)6(10)8-7(5)13-15-14-8.
What are the key properties of 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile?
4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile has a molecular weight of 390.88 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-2,1,3-benzoselenadiazole-5,6-dicarbonitrile is sourced from PubChem (CID 142291628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).