6,8-diazabicyclo[3.2.1]octa-1,3-diene

C6H8N2 — CID 134613103

IUPAC6,8-diazabicyclo[3.2.1]octa-1,3-diene
SMILESC1=CC2NCC(=C1)N2
InChIInChI=1S/C6H8N2/c1-2-5-4-7-6(3-1)8-5/h1-3,6-8H,4H2
InChIKeyBALJAFYSDGIQLV-UHFFFAOYSA-N
MW108.14 g/mol
LogP-0.04
Rot. Bonds

About 6,8-diazabicyclo[3.2.1]octa-1,3-diene

6,8-diazabicyclo[3.2.1]octa-1,3-diene (PubChem CID 134613103) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 6,8-diazabicyclo[3.2.1]octa-1,3-diene.

Molecular Properties

Compound Name6,8-diazabicyclo[3.2.1]octa-1,3-diene
PubChem CID134613103
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name6,8-diazabicyclo[3.2.1]octa-1,3-diene
SMILESC1=CC2NCC(=C1)N2
InChIInChI=1S/C6H8N2/c1-2-5-4-7-6(3-1)8-5/h1-3,6-8H,4H2
InChIKeyBALJAFYSDGIQLV-UHFFFAOYSA-N
XLogP-0.04
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,8-diazabicyclo[3.2.1]octa-1,3-diene?
The IUPAC name of 6,8-diazabicyclo[3.2.1]octa-1,3-diene (CID 134613103) is 6,8-diazabicyclo[3.2.1]octa-1,3-diene.
What is the SMILES notation for 6,8-diazabicyclo[3.2.1]octa-1,3-diene?
The canonical SMILES for 6,8-diazabicyclo[3.2.1]octa-1,3-diene is C1=CC2NCC(=C1)N2.
What is the InChIKey of 6,8-diazabicyclo[3.2.1]octa-1,3-diene?
The InChIKey is BALJAFYSDGIQLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-2-5-4-7-6(3-1)8-5/h1-3,6-8H,4H2.
What are the key properties of 6,8-diazabicyclo[3.2.1]octa-1,3-diene?
6,8-diazabicyclo[3.2.1]octa-1,3-diene has a molecular weight of 108.14 g/mol, XLogP of -0.04, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-diazabicyclo[3.2.1]octa-1,3-diene is sourced from PubChem (CID 134613103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).