3-azabicyclo[6.2.2]dodeca-2,7,9-triene

C11H15N — CID 57068287

IUPAC3-azabicyclo[6.2.2]dodeca-2,7,9-triene
SMILESC1=CC2/C=N\CCCC=C1CC2
InChIInChI=1S/C11H15N/c1-2-8-12-9-11-6-4-10(3-1)5-7-11/h3-4,6,9,11H,1-2,5,7-8H2/b10-3?,12-9-
InChIKeyMIBONGVAWDKNOB-BXWAFVKRSA-N
MW161.25 g/mol
LogP2.74
Rot. Bonds

About 3-azabicyclo[6.2.2]dodeca-2,7,9-triene

3-azabicyclo[6.2.2]dodeca-2,7,9-triene (PubChem CID 57068287) has the molecular formula C11H15N and a molecular weight of 161.25 g/mol. Its IUPAC name is 3-azabicyclo[6.2.2]dodeca-2,7,9-triene.

Molecular Properties

Compound Name3-azabicyclo[6.2.2]dodeca-2,7,9-triene
PubChem CID57068287
Molecular FormulaC11H15N
Molecular Weight161.25 g/mol
Exact Mass161.12
IUPAC Name3-azabicyclo[6.2.2]dodeca-2,7,9-triene
SMILESC1=CC2/C=N\CCCC=C1CC2
InChIInChI=1S/C11H15N/c1-2-8-12-9-11-6-4-10(3-1)5-7-11/h3-4,6,9,11H,1-2,5,7-8H2/b10-3?,12-9-
InChIKeyMIBONGVAWDKNOB-BXWAFVKRSA-N
XLogP2.74
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 ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[6.2.2]dodeca-2,7,9-triene?
The IUPAC name of 3-azabicyclo[6.2.2]dodeca-2,7,9-triene (CID 57068287) is 3-azabicyclo[6.2.2]dodeca-2,7,9-triene.
What is the SMILES notation for 3-azabicyclo[6.2.2]dodeca-2,7,9-triene?
The canonical SMILES for 3-azabicyclo[6.2.2]dodeca-2,7,9-triene is C1=CC2/C=N\CCCC=C1CC2.
What is the InChIKey of 3-azabicyclo[6.2.2]dodeca-2,7,9-triene?
The InChIKey is MIBONGVAWDKNOB-BXWAFVKRSA-N. The full InChI is InChI=1S/C11H15N/c1-2-8-12-9-11-6-4-10(3-1)5-7-11/h3-4,6,9,11H,1-2,5,7-8H2/b10-3?,12-9-.
What are the key properties of 3-azabicyclo[6.2.2]dodeca-2,7,9-triene?
3-azabicyclo[6.2.2]dodeca-2,7,9-triene has a molecular weight of 161.25 g/mol, XLogP of 2.74, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[6.2.2]dodeca-2,7,9-triene is sourced from PubChem (CID 57068287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).