1-azoniabicyclo[2.2.2]octan-3-yl acetate

C9H16NO2+ — CID 78428589

IUPAC1-azoniabicyclo[2.2.2]octan-3-yl acetate
SMILESCC(=O)OC1C[NH+]2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/p+1
InChIKeyWRJPSSPFHGNBMG-UHFFFAOYSA-O
MW170.23 g/mol
LogP-0.77
Rot. Bonds1

About 1-azoniabicyclo[2.2.2]octan-3-yl acetate

1-azoniabicyclo[2.2.2]octan-3-yl acetate (PubChem CID 78428589) has the molecular formula C9H16NO2+ and a molecular weight of 170.23 g/mol. Its IUPAC name is 1-azoniabicyclo[2.2.2]octan-3-yl acetate.

Molecular Properties

Compound Name1-azoniabicyclo[2.2.2]octan-3-yl acetate
PubChem CID78428589
Molecular FormulaC9H16NO2+
Molecular Weight170.23 g/mol
Exact Mass170.12
IUPAC Name1-azoniabicyclo[2.2.2]octan-3-yl acetate
SMILESCC(=O)OC1C[NH+]2CCC1CC2
InChIInChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/p+1
InChIKeyWRJPSSPFHGNBMG-UHFFFAOYSA-O
XLogP-0.77
TPSA30.74 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 5-0.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl acetate?
The IUPAC name of 1-azoniabicyclo[2.2.2]octan-3-yl acetate (CID 78428589) is 1-azoniabicyclo[2.2.2]octan-3-yl acetate.
What is the SMILES notation for 1-azoniabicyclo[2.2.2]octan-3-yl acetate?
The canonical SMILES for 1-azoniabicyclo[2.2.2]octan-3-yl acetate is CC(=O)OC1C[NH+]2CCC1CC2.
What is the InChIKey of 1-azoniabicyclo[2.2.2]octan-3-yl acetate?
The InChIKey is WRJPSSPFHGNBMG-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H15NO2/c1-7(11)12-9-6-10-4-2-8(9)3-5-10/h8-9H,2-6H2,1H3/p+1.
What are the key properties of 1-azoniabicyclo[2.2.2]octan-3-yl acetate?
1-azoniabicyclo[2.2.2]octan-3-yl acetate has a molecular weight of 170.23 g/mol, XLogP of -0.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azoniabicyclo[2.2.2]octan-3-yl acetate is sourced from PubChem (CID 78428589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).