1,4-diazabicyclo[4.2.0]octa-3,5-diene

C6H8N2 — CID 19977603

IUPAC1,4-diazabicyclo[4.2.0]octa-3,5-diene
SMILESC1=NC=C2CCN2C1
InChIInChI=1S/C6H8N2/c1-3-8-4-2-7-5-6(1)8/h2,5H,1,3-4H2
InChIKeyDDQWDLZBOKLXQA-UHFFFAOYSA-N
MW108.14 g/mol
LogP0.62
Rot. Bonds

About 1,4-diazabicyclo[4.2.0]octa-3,5-diene

1,4-diazabicyclo[4.2.0]octa-3,5-diene (PubChem CID 19977603) has the molecular formula C6H8N2 and a molecular weight of 108.14 g/mol. Its IUPAC name is 1,4-diazabicyclo[4.2.0]octa-3,5-diene.

Molecular Properties

Compound Name1,4-diazabicyclo[4.2.0]octa-3,5-diene
PubChem CID19977603
Molecular FormulaC6H8N2
Molecular Weight108.14 g/mol
Exact Mass108.07
IUPAC Name1,4-diazabicyclo[4.2.0]octa-3,5-diene
SMILESC1=NC=C2CCN2C1
InChIInChI=1S/C6H8N2/c1-3-8-4-2-7-5-6(1)8/h2,5H,1,3-4H2
InChIKeyDDQWDLZBOKLXQA-UHFFFAOYSA-N
XLogP0.62
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500108.14
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,4-diazabicyclo[4.2.0]octa-3,5-diene?
The IUPAC name of 1,4-diazabicyclo[4.2.0]octa-3,5-diene (CID 19977603) is 1,4-diazabicyclo[4.2.0]octa-3,5-diene.
What is the SMILES notation for 1,4-diazabicyclo[4.2.0]octa-3,5-diene?
The canonical SMILES for 1,4-diazabicyclo[4.2.0]octa-3,5-diene is C1=NC=C2CCN2C1.
What is the InChIKey of 1,4-diazabicyclo[4.2.0]octa-3,5-diene?
The InChIKey is DDQWDLZBOKLXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2/c1-3-8-4-2-7-5-6(1)8/h2,5H,1,3-4H2.
What are the key properties of 1,4-diazabicyclo[4.2.0]octa-3,5-diene?
1,4-diazabicyclo[4.2.0]octa-3,5-diene has a molecular weight of 108.14 g/mol, XLogP of 0.62, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diazabicyclo[4.2.0]octa-3,5-diene is sourced from PubChem (CID 19977603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).