4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene

C11H15N — CID 23045649

IUPAC4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene
SMILESC1=CC2CCCC1C1C=NCC21
InChIInChI=1S/C11H15N/c1-2-8-4-5-9(3-1)11-7-12-6-10(8)11/h4-6,8-11H,1-3,7H2
InChIKeyJGVUJXXBHALHFY-UHFFFAOYSA-N
MW161.25 g/mol
LogP2.29
Rot. Bonds

About 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene

4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene (PubChem CID 23045649) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene.

Molecular Properties

Compound Name4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene
PubChem CID23045649
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene
SMILESC1=CC2CCCC1C1C=NCC21
InChIInChI=1S/C11H15N/c1-2-8-4-5-9(3-1)11-7-12-6-10(8)11/h4-6,8-11H,1-3,7H2
InChIKeyJGVUJXXBHALHFY-UHFFFAOYSA-N
XLogP2.29
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.25
LogP ≤ 52.29
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 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene?
The IUPAC name of 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene (CID 23045649) is 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene.
What is the SMILES notation for 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene?
The canonical SMILES for 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene is C1=CC2CCCC1C1C=NCC21.
What is the InChIKey of 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene?
The InChIKey is JGVUJXXBHALHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N/c1-2-8-4-5-9(3-1)11-7-12-6-10(8)11/h4-6,8-11H,1-3,7H2.
What are the key properties of 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene?
4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene has a molecular weight of 161.25 g/mol, XLogP of 2.29, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azatricyclo[5.3.2.02,6]dodeca-3,11-diene is sourced from PubChem (CID 23045649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).