3-ethyl-1-azabicyclo[2.2.2]oct-2-ene

C9H15N — CID 641117

IUPAC3-ethyl-1-azabicyclo[2.2.2]oct-2-ene
SMILESCCC1=CN2CCC1CC2
InChIInChI=1S/C9H15N/c1-2-8-7-10-5-3-9(8)4-6-10/h7,9H,2-6H2,1H3
InChIKeyXJLGIGNFRLPRMS-UHFFFAOYSA-N
MW137.23 g/mol
LogP2.01
Rot. Bonds1

About 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene

3-ethyl-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 641117) has the molecular formula C9H15N and a molecular weight of 137.23 g/mol. Its IUPAC name is 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-ethyl-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID641117
Molecular FormulaC9H15N
Molecular Weight137.23 g/mol
Exact Mass137.12
IUPAC Name3-ethyl-1-azabicyclo[2.2.2]oct-2-ene
SMILESCCC1=CN2CCC1CC2
InChIInChI=1S/C9H15N/c1-2-8-7-10-5-3-9(8)4-6-10/h7,9H,2-6H2,1H3
InChIKeyXJLGIGNFRLPRMS-UHFFFAOYSA-N
XLogP2.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene (CID 641117) is 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene is CCC1=CN2CCC1CC2.
What is the InChIKey of 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is XJLGIGNFRLPRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N/c1-2-8-7-10-5-3-9(8)4-6-10/h7,9H,2-6H2,1H3.
What are the key properties of 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene?
3-ethyl-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 137.23 g/mol, XLogP of 2.01, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 641117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).