2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile

C12H10N2Se2 — CID 102529204

IUPAC2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c2[se][se]c12
InChIInChI=1S/C12H10N2Se2/c1-3-7-9(5-13)10(6-14)8(4-2)12-11(7)15-16-12/h3-4H2,1-2H3
InChIKeyCQMTVHVUTFRSSX-UHFFFAOYSA-N
MW340.15 g/mol
LogP1.82
Rot. Bonds2

About 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile

2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile (PubChem CID 102529204) has the molecular formula C12H10N2Se2 and a molecular weight of 340.15 g/mol. Its IUPAC name is 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile.

Molecular Properties

Compound Name2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
PubChem CID102529204
Molecular FormulaC12H10N2Se2
Molecular Weight340.15 g/mol
Exact Mass341.92
IUPAC Name2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile
SMILESCCc1c(C#N)c(C#N)c(CC)c2[se][se]c12
InChIInChI=1S/C12H10N2Se2/c1-3-7-9(5-13)10(6-14)8(4-2)12-11(7)15-16-12/h3-4H2,1-2H3
InChIKeyCQMTVHVUTFRSSX-UHFFFAOYSA-N
XLogP1.82
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.15
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The IUPAC name of 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile (CID 102529204) is 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile.
What is the SMILES notation for 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The canonical SMILES for 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile is CCc1c(C#N)c(C#N)c(CC)c2[se][se]c12.
What is the InChIKey of 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
The InChIKey is CQMTVHVUTFRSSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2Se2/c1-3-7-9(5-13)10(6-14)8(4-2)12-11(7)15-16-12/h3-4H2,1-2H3.
What are the key properties of 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile?
2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile has a molecular weight of 340.15 g/mol, XLogP of 1.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-diethyl-7,8-diselenabicyclo[4.2.0]octa-1(6),2,4-triene-3,4-dicarbonitrile is sourced from PubChem (CID 102529204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).