1-azabicyclo[3.3.1]non-3-ene

C8H13N — CID 22401387

IUPAC1-azabicyclo[3.3.1]non-3-ene
SMILESC1=CC2CCCN(C1)C2
InChIInChI=1S/C8H13N/c1-3-8-4-2-6-9(5-1)7-8/h1,3,8H,2,4-7H2
InChIKeyKLAFXUMNLFKHAU-UHFFFAOYSA-N
MW123.20 g/mol
LogP1.27
Rot. Bonds

About 1-azabicyclo[3.3.1]non-3-ene

1-azabicyclo[3.3.1]non-3-ene (PubChem CID 22401387) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is 1-azabicyclo[3.3.1]non-3-ene.

Molecular Properties

Compound Name1-azabicyclo[3.3.1]non-3-ene
PubChem CID22401387
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name1-azabicyclo[3.3.1]non-3-ene
SMILESC1=CC2CCCN(C1)C2
InChIInChI=1S/C8H13N/c1-3-8-4-2-6-9(5-1)7-8/h1,3,8H,2,4-7H2
InChIKeyKLAFXUMNLFKHAU-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'}

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Frequently Asked Questions

What is the IUPAC name of 1-azabicyclo[3.3.1]non-3-ene?
The IUPAC name of 1-azabicyclo[3.3.1]non-3-ene (CID 22401387) is 1-azabicyclo[3.3.1]non-3-ene.
What is the SMILES notation for 1-azabicyclo[3.3.1]non-3-ene?
The canonical SMILES for 1-azabicyclo[3.3.1]non-3-ene is C1=CC2CCCN(C1)C2.
What is the InChIKey of 1-azabicyclo[3.3.1]non-3-ene?
The InChIKey is KLAFXUMNLFKHAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N/c1-3-8-4-2-6-9(5-1)7-8/h1,3,8H,2,4-7H2.
What are the key properties of 1-azabicyclo[3.3.1]non-3-ene?
1-azabicyclo[3.3.1]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[3.3.1]non-3-ene is sourced from PubChem (CID 22401387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).