1-azabicyclo[2.2.2]octa-2,5-diene

C7H9N — CID 86085635

IUPAC1-azabicyclo[2.2.2]octa-2,5-diene
SMILESC1=CN2C=CC1CC2
InChIInChI=1S/C7H9N/c1-4-8-5-2-7(1)3-6-8/h1-2,4-5,7H,3,6H2
InChIKeyHIMVVWAUIHKGIV-UHFFFAOYSA-N
MW107.16 g/mol
LogP1.35
Rot. Bonds

About 1-azabicyclo[2.2.2]octa-2,5-diene

1-azabicyclo[2.2.2]octa-2,5-diene (PubChem CID 86085635) has the molecular formula C7H9N and a molecular weight of 107.16 g/mol. Its IUPAC name is 1-azabicyclo[2.2.2]octa-2,5-diene.

Molecular Properties

Compound Name1-azabicyclo[2.2.2]octa-2,5-diene
PubChem CID86085635
Molecular FormulaC7H9N
Molecular Weight107.16 g/mol
Exact Mass107.07
IUPAC Name1-azabicyclo[2.2.2]octa-2,5-diene
SMILESC1=CN2C=CC1CC2
InChIInChI=1S/C7H9N/c1-4-8-5-2-7(1)3-6-8/h1-2,4-5,7H,3,6H2
InChIKeyHIMVVWAUIHKGIV-UHFFFAOYSA-N
XLogP1.35
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.16
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-azabicyclo[2.2.2]octa-2,5-diene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[2.2.2]octa-2,5-diene?
The IUPAC name of 1-azabicyclo[2.2.2]octa-2,5-diene (CID 86085635) is 1-azabicyclo[2.2.2]octa-2,5-diene.
What is the SMILES notation for 1-azabicyclo[2.2.2]octa-2,5-diene?
The canonical SMILES for 1-azabicyclo[2.2.2]octa-2,5-diene is C1=CN2C=CC1CC2.
What is the InChIKey of 1-azabicyclo[2.2.2]octa-2,5-diene?
The InChIKey is HIMVVWAUIHKGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N/c1-4-8-5-2-7(1)3-6-8/h1-2,4-5,7H,3,6H2.
What are the key properties of 1-azabicyclo[2.2.2]octa-2,5-diene?
1-azabicyclo[2.2.2]octa-2,5-diene has a molecular weight of 107.16 g/mol, XLogP of 1.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[2.2.2]octa-2,5-diene is sourced from PubChem (CID 86085635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).