1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone

C11H17NO2 — CID 118593840

IUPAC1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone
SMILESCC(=O)N1CC2C=CC1C(C(C)O)C2
InChIInChI=1S/C11H17NO2/c1-7(13)10-5-9-3-4-11(10)12(6-9)8(2)14/h3-4,7,9-11,13H,5-6H2,1-2H3
InChIKeyGFKORQRQAOYMGR-UHFFFAOYSA-N
MW195.26 g/mol
LogP0.79
Rot. Bonds1

About 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone

1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone (PubChem CID 118593840) has the molecular formula C11H17NO2 and a molecular weight of 195.26 g/mol. Its IUPAC name is 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone
PubChem CID118593840
Molecular FormulaC11H17NO2
Molecular Weight195.26 g/mol
Exact Mass195.13
IUPAC Name1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone
SMILESCC(=O)N1CC2C=CC1C(C(C)O)C2
InChIInChI=1S/C11H17NO2/c1-7(13)10-5-9-3-4-11(10)12(6-9)8(2)14/h3-4,7,9-11,13H,5-6H2,1-2H3
InChIKeyGFKORQRQAOYMGR-UHFFFAOYSA-N
XLogP0.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.26
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone?
The IUPAC name of 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone (CID 118593840) is 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone.
What is the SMILES notation for 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone?
The canonical SMILES for 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone is CC(=O)N1CC2C=CC1C(C(C)O)C2.
What is the InChIKey of 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone?
The InChIKey is GFKORQRQAOYMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO2/c1-7(13)10-5-9-3-4-11(10)12(6-9)8(2)14/h3-4,7,9-11,13H,5-6H2,1-2H3.
What are the key properties of 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone?
1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone has a molecular weight of 195.26 g/mol, XLogP of 0.79, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(1-hydroxyethyl)-2-azabicyclo[2.2.2]oct-5-en-2-yl]ethanone is sourced from PubChem (CID 118593840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).