2-azabicyclo[2.2.2]octa-1,4(8),5-triene

C7H7N — CID 57194488

IUPAC2-azabicyclo[2.2.2]octa-1,4(8),5-triene
SMILESC1=CC2=NCC1=CC2
InChIInChI=1S/C7H7N/c1-3-7-4-2-6(1)5-8-7/h1-3H,4-5H2
InChIKeyIFTMFJBZPNNXNN-UHFFFAOYSA-N
MW105.14 g/mol
LogP1.33
Rot. Bonds

About 2-azabicyclo[2.2.2]octa-1,4(8),5-triene

2-azabicyclo[2.2.2]octa-1,4(8),5-triene (PubChem CID 57194488) has the molecular formula C7H7N and a molecular weight of 105.14 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octa-1,4(8),5-triene.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octa-1,4(8),5-triene
PubChem CID57194488
Molecular FormulaC7H7N
Molecular Weight105.14 g/mol
Exact Mass105.06
IUPAC Name2-azabicyclo[2.2.2]octa-1,4(8),5-triene
SMILESC1=CC2=NCC1=CC2
InChIInChI=1S/C7H7N/c1-3-7-4-2-6(1)5-8-7/h1-3H,4-5H2
InChIKeyIFTMFJBZPNNXNN-UHFFFAOYSA-N
XLogP1.33
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500105.14
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octa-1,4(8),5-triene?
The IUPAC name of 2-azabicyclo[2.2.2]octa-1,4(8),5-triene (CID 57194488) is 2-azabicyclo[2.2.2]octa-1,4(8),5-triene.
What is the SMILES notation for 2-azabicyclo[2.2.2]octa-1,4(8),5-triene?
The canonical SMILES for 2-azabicyclo[2.2.2]octa-1,4(8),5-triene is C1=CC2=NCC1=CC2.
What is the InChIKey of 2-azabicyclo[2.2.2]octa-1,4(8),5-triene?
The InChIKey is IFTMFJBZPNNXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N/c1-3-7-4-2-6(1)5-8-7/h1-3H,4-5H2.
What are the key properties of 2-azabicyclo[2.2.2]octa-1,4(8),5-triene?
2-azabicyclo[2.2.2]octa-1,4(8),5-triene has a molecular weight of 105.14 g/mol, XLogP of 1.33, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octa-1,4(8),5-triene is sourced from PubChem (CID 57194488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).