3-azabicyclo[4.3.1]deca-3,5,8-triene

C9H11N — CID 166963340

IUPAC3-azabicyclo[4.3.1]deca-3,5,8-triene
SMILESC1=CC2CN=CC=C(C1)C2
InChIInChI=1S/C9H11N/c1-2-8-4-5-10-7-9(3-1)6-8/h1,3-5,9H,2,6-7H2
InChIKeyVLEOPTAJRCGGLQ-UHFFFAOYSA-N
MW133.19 g/mol
LogP1.96
Rot. Bonds

About 3-azabicyclo[4.3.1]deca-3,5,8-triene

3-azabicyclo[4.3.1]deca-3,5,8-triene (PubChem CID 166963340) has the molecular formula C9H11N and a molecular weight of 133.19 g/mol. Its IUPAC name is 3-azabicyclo[4.3.1]deca-3,5,8-triene.

Molecular Properties

Compound Name3-azabicyclo[4.3.1]deca-3,5,8-triene
PubChem CID166963340
Molecular FormulaC9H11N
Molecular Weight133.19 g/mol
Exact Mass133.09
IUPAC Name3-azabicyclo[4.3.1]deca-3,5,8-triene
SMILESC1=CC2CN=CC=C(C1)C2
InChIInChI=1S/C9H11N/c1-2-8-4-5-10-7-9(3-1)6-8/h1,3-5,9H,2,6-7H2
InChIKeyVLEOPTAJRCGGLQ-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.19
LogP ≤ 51.96
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 3-azabicyclo[4.3.1]deca-3,5,8-triene?
The IUPAC name of 3-azabicyclo[4.3.1]deca-3,5,8-triene (CID 166963340) is 3-azabicyclo[4.3.1]deca-3,5,8-triene.
What is the SMILES notation for 3-azabicyclo[4.3.1]deca-3,5,8-triene?
The canonical SMILES for 3-azabicyclo[4.3.1]deca-3,5,8-triene is C1=CC2CN=CC=C(C1)C2.
What is the InChIKey of 3-azabicyclo[4.3.1]deca-3,5,8-triene?
The InChIKey is VLEOPTAJRCGGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N/c1-2-8-4-5-10-7-9(3-1)6-8/h1,3-5,9H,2,6-7H2.
What are the key properties of 3-azabicyclo[4.3.1]deca-3,5,8-triene?
3-azabicyclo[4.3.1]deca-3,5,8-triene has a molecular weight of 133.19 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[4.3.1]deca-3,5,8-triene is sourced from PubChem (CID 166963340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).