6-azabicyclo[3.2.2]nona-2,6-diene

C8H11N — CID 67023416

IUPAC6-azabicyclo[3.2.2]nona-2,6-diene
SMILESC1=CC2C=NC(C1)CC2
InChIInChI=1S/C8H11N/c1-2-7-4-5-8(3-1)9-6-7/h1-2,6-8H,3-5H2
InChIKeyFLZMGENJUZRZEQ-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.80
Rot. Bonds

About 6-azabicyclo[3.2.2]nona-2,6-diene

6-azabicyclo[3.2.2]nona-2,6-diene (PubChem CID 67023416) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 6-azabicyclo[3.2.2]nona-2,6-diene.

Molecular Properties

Compound Name6-azabicyclo[3.2.2]nona-2,6-diene
PubChem CID67023416
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name6-azabicyclo[3.2.2]nona-2,6-diene
SMILESC1=CC2C=NC(C1)CC2
InChIInChI=1S/C8H11N/c1-2-7-4-5-8(3-1)9-6-7/h1-2,6-8H,3-5H2
InChIKeyFLZMGENJUZRZEQ-UHFFFAOYSA-N
XLogP1.80
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-azabicyclo[3.2.2]nona-2,6-diene?
The IUPAC name of 6-azabicyclo[3.2.2]nona-2,6-diene (CID 67023416) is 6-azabicyclo[3.2.2]nona-2,6-diene.
What is the SMILES notation for 6-azabicyclo[3.2.2]nona-2,6-diene?
The canonical SMILES for 6-azabicyclo[3.2.2]nona-2,6-diene is C1=CC2C=NC(C1)CC2.
What is the InChIKey of 6-azabicyclo[3.2.2]nona-2,6-diene?
The InChIKey is FLZMGENJUZRZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-7-4-5-8(3-1)9-6-7/h1-2,6-8H,3-5H2.
What are the key properties of 6-azabicyclo[3.2.2]nona-2,6-diene?
6-azabicyclo[3.2.2]nona-2,6-diene has a molecular weight of 121.18 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azabicyclo[3.2.2]nona-2,6-diene is sourced from PubChem (CID 67023416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).