3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene

C14H18N2O — CID 18966420

IUPAC3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCCOc1cccc(C2=CN3CCC2CC3)n1
InChIInChI=1S/C14H18N2O/c1-2-17-14-5-3-4-13(15-14)12-10-16-8-6-11(12)7-9-16/h3-5,10-11H,2,6-9H2,1H3
InChIKeyZDVWHUKWFJVPEI-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.55
Rot. Bonds3

About 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene

3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene (PubChem CID 18966420) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene.

Molecular Properties

Compound Name3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
PubChem CID18966420
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene
SMILESCCOc1cccc(C2=CN3CCC2CC3)n1
InChIInChI=1S/C14H18N2O/c1-2-17-14-5-3-4-13(15-14)12-10-16-8-6-11(12)7-9-16/h3-5,10-11H,2,6-9H2,1H3
InChIKeyZDVWHUKWFJVPEI-UHFFFAOYSA-N
XLogP2.55
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The IUPAC name of 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene (CID 18966420) is 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene.
What is the SMILES notation for 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The canonical SMILES for 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene is CCOc1cccc(C2=CN3CCC2CC3)n1.
What is the InChIKey of 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
The InChIKey is ZDVWHUKWFJVPEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-2-17-14-5-3-4-13(15-14)12-10-16-8-6-11(12)7-9-16/h3-5,10-11H,2,6-9H2,1H3.
What are the key properties of 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene?
3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene has a molecular weight of 230.31 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-ethoxy-2-pyridinyl)-1-azabicyclo[2.2.2]oct-2-ene is sourced from PubChem (CID 18966420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).