3-azabicyclo[3.3.1]non-6-ene

C8H13N — CID 55300222

IUPAC3-azabicyclo[3.3.1]non-6-ene
SMILESC1=CC2CNCC(C1)C2
InChIInChI=1S/C8H13N/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-9H,3-6H2
InChIKeyMOMCEQNGSPWCRM-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.17
Rot. Bonds

About 3-azabicyclo[3.3.1]non-6-ene

3-azabicyclo[3.3.1]non-6-ene (PubChem CID 55300222) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 3-azabicyclo[3.3.1]non-6-ene.

Molecular Properties

Compound Name3-azabicyclo[3.3.1]non-6-ene
PubChem CID55300222
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name3-azabicyclo[3.3.1]non-6-ene
SMILESC1=CC2CNCC(C1)C2
InChIInChI=1S/C8H13N/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-9H,3-6H2
InChIKeyMOMCEQNGSPWCRM-UHFFFAOYSA-N
XLogP1.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.17
H-Bond Donors ≤ 51
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 3-azabicyclo[3.3.1]non-6-ene?
The IUPAC name of 3-azabicyclo[3.3.1]non-6-ene (CID 55300222) is 3-azabicyclo[3.3.1]non-6-ene.
What is the SMILES notation for 3-azabicyclo[3.3.1]non-6-ene?
The canonical SMILES for 3-azabicyclo[3.3.1]non-6-ene is C1=CC2CNCC(C1)C2.
What is the InChIKey of 3-azabicyclo[3.3.1]non-6-ene?
The InChIKey is MOMCEQNGSPWCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-2-7-4-8(3-1)6-9-5-7/h1-2,7-9H,3-6H2.
What are the key properties of 3-azabicyclo[3.3.1]non-6-ene?
3-azabicyclo[3.3.1]non-6-ene has a molecular weight of 123.20 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.3.1]non-6-ene is sourced from PubChem (CID 55300222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).