1-azabicyclo[3.2.2]non-3-ene

C8H13N — CID 13410401

IUPAC1-azabicyclo[3.2.2]non-3-ene
SMILESC1=CC2CCN(C1)CC2
InChIInChI=1S/C8H13N/c1-2-8-3-6-9(5-1)7-4-8/h1-2,8H,3-7H2
InChIKeyIUGBUKMNQXUDQZ-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.27
Rot. Bonds

About 1-azabicyclo[3.2.2]non-3-ene

1-azabicyclo[3.2.2]non-3-ene (PubChem CID 13410401) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-azabicyclo[3.2.2]non-3-ene.

Molecular Properties

Compound Name1-azabicyclo[3.2.2]non-3-ene
PubChem CID13410401
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-azabicyclo[3.2.2]non-3-ene
SMILESC1=CC2CCN(C1)CC2
InChIInChI=1S/C8H13N/c1-2-8-3-6-9(5-1)7-4-8/h1-2,8H,3-7H2
InChIKeyIUGBUKMNQXUDQZ-UHFFFAOYSA-N
XLogP1.27
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-azabicyclo[3.2.2]non-3-ene 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[3.2.2]non-3-ene?
The IUPAC name of 1-azabicyclo[3.2.2]non-3-ene (CID 13410401) is 1-azabicyclo[3.2.2]non-3-ene.
What is the SMILES notation for 1-azabicyclo[3.2.2]non-3-ene?
The canonical SMILES for 1-azabicyclo[3.2.2]non-3-ene is C1=CC2CCN(C1)CC2.
What is the InChIKey of 1-azabicyclo[3.2.2]non-3-ene?
The InChIKey is IUGBUKMNQXUDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-8-3-6-9(5-1)7-4-8/h1-2,8H,3-7H2.
What are the key properties of 1-azabicyclo[3.2.2]non-3-ene?
1-azabicyclo[3.2.2]non-3-ene has a molecular weight of 123.20 g/mol, XLogP of 1.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azabicyclo[3.2.2]non-3-ene is sourced from PubChem (CID 13410401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).