1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate

C9H15ClNO5- — CID 132587337

IUPAC1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate
SMILESCC(=O)C12CCN(CC1)CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H15NO.ClHO4/c1-8(11)9-2-5-10(6-3-9)7-4-9;2-1(3,4)5/h2-7H2,1H3;(H,2,3,4,5)/p-1
InChIKeyKKUAGJPXRXRZBG-UHFFFAOYSA-M
MW252.67 g/mol
LogP-3.69
Rot. Bonds1

About 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate

1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate (PubChem CID 132587337) has the molecular formula C9H15ClNO5- and a molecular weight of 252.67 g/mol. Its IUPAC name is 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate.

Molecular Properties

Compound Name1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate
PubChem CID132587337
Molecular FormulaC9H15ClNO5-
Molecular Weight252.67 g/mol
Exact Mass252.06
IUPAC Name1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate
SMILESCC(=O)C12CCN(CC1)CC2.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C9H15NO.ClHO4/c1-8(11)9-2-5-10(6-3-9)7-4-9;2-1(3,4)5/h2-7H2,1H3;(H,2,3,4,5)/p-1
InChIKeyKKUAGJPXRXRZBG-UHFFFAOYSA-M
XLogP-3.69
TPSA112.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.67
LogP ≤ 5-3.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate?
The IUPAC name of 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate (CID 132587337) is 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate.
What is the SMILES notation for 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate?
The canonical SMILES for 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate is CC(=O)C12CCN(CC1)CC2.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate?
The InChIKey is KKUAGJPXRXRZBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H15NO.ClHO4/c1-8(11)9-2-5-10(6-3-9)7-4-9;2-1(3,4)5/h2-7H2,1H3;(H,2,3,4,5)/p-1.
What are the key properties of 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate?
1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate has a molecular weight of 252.67 g/mol, XLogP of -3.69, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azabicyclo[2.2.2]octan-4-yl)ethanone perchlorate is sourced from PubChem (CID 132587337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).