3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

C6H4N2 — CID 56972315

IUPAC3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2ccncc2=N1
InChIInChI=1S/C6H4N2/c1-2-7-4-6-5(1)3-8-6/h1-4H
InChIKeyWXKUKKPOZZMFNK-UHFFFAOYSA-N
MW104.11 g/mol
LogP-0.55
Rot. Bonds

About 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene

3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 56972315) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID56972315
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2ccncc2=N1
InChIInChI=1S/C6H4N2/c1-2-7-4-6-5(1)3-8-6/h1-4H
InChIKeyWXKUKKPOZZMFNK-UHFFFAOYSA-N
XLogP-0.55
TPSA25.25 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.11
LogP ≤ 5-0.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 56972315) is 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is C1=c2ccncc2=N1.
What is the InChIKey of 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is WXKUKKPOZZMFNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-2-7-4-6-5(1)3-8-6/h1-4H.
What are the key properties of 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene has a molecular weight of 104.11 g/mol, XLogP of -0.55, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 56972315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).