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

C6H4N2 — CID 56972316

IUPAC2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2cccnc2=N1
InChIInChI=1S/C6H4N2/c1-2-5-4-8-6(5)7-3-1/h1-4H
InChIKeyJLRZGIGXENFPKD-UHFFFAOYSA-N
MW104.11 g/mol
LogP-0.55
Rot. Bonds

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

2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (PubChem CID 56972316) has the molecular formula C6H4N2 and a molecular weight of 104.11 g/mol. Its IUPAC name is 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.

Molecular Properties

Compound Name2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
PubChem CID56972316
Molecular FormulaC6H4N2
Molecular Weight104.11 g/mol
Exact Mass104.04
IUPAC Name2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene
SMILESC1=c2cccnc2=N1
InChIInChI=1S/C6H4N2/c1-2-5-4-8-6(5)7-3-1/h1-4H
InChIKeyJLRZGIGXENFPKD-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 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The IUPAC name of 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene (CID 56972316) is 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene.
What is the SMILES notation for 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The canonical SMILES for 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is C1=c2cccnc2=N1.
What is the InChIKey of 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
The InChIKey is JLRZGIGXENFPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4N2/c1-2-5-4-8-6(5)7-3-1/h1-4H.
What are the key properties of 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene?
2,8-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 2,8-diazabicyclo[4.2.0]octa-1(8),2,4,6-tetraene is sourced from PubChem (CID 56972316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).