3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene

C8H6N2 — CID 23640502

IUPAC3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene
SMILESC1=c2ccc(cc2)=C/N=N\1
InChIInChI=1S/C8H6N2/c1-2-8-4-3-7(1)5-9-10-6-8/h1-6H/b7-5-,8-6+,9-5-,10-6-,10-9-
InChIKeyXMXPAVZXFZBIKL-ULLJYMPXSA-N
MW130.15 g/mol
LogP0.63
Rot. Bonds

About 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene

3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene (PubChem CID 23640502) has the molecular formula C8H6N2 and a molecular weight of 130.15 g/mol. Its IUPAC name is 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene.

Molecular Properties

Compound Name3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene
PubChem CID23640502
Molecular FormulaC8H6N2
Molecular Weight130.15 g/mol
Exact Mass130.05
IUPAC Name3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene
SMILESC1=c2ccc(cc2)=C/N=N\1
InChIInChI=1S/C8H6N2/c1-2-8-4-3-7(1)5-9-10-6-8/h1-6H/b7-5-,8-6+,9-5-,10-6-,10-9-
InChIKeyXMXPAVZXFZBIKL-ULLJYMPXSA-N
XLogP0.63
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.15
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene?
The IUPAC name of 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene (CID 23640502) is 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene.
What is the SMILES notation for 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene?
The canonical SMILES for 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene is C1=c2ccc(cc2)=C/N=N\1.
What is the InChIKey of 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene?
The InChIKey is XMXPAVZXFZBIKL-ULLJYMPXSA-N. The full InChI is InChI=1S/C8H6N2/c1-2-8-4-3-7(1)5-9-10-6-8/h1-6H/b7-5-,8-6+,9-5-,10-6-,10-9-.
What are the key properties of 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene?
3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene has a molecular weight of 130.15 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazabicyclo[4.2.2]deca-1,3,5,7,9-pentaene is sourced from PubChem (CID 23640502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).