2-azabicyclo[2.2.2]octan-5-one;hydrochloride

C7H12ClNO — CID 117046375

IUPAC2-azabicyclo[2.2.2]octan-5-one;hydrochloride
SMILESCl.O=C1CC2CCC1CN2
InChIInChI=1S/C7H11NO.ClH/c9-7-3-6-2-1-5(7)4-8-6;/h5-6,8H,1-4H2;1H
InChIKeyWXODOWLKIYLLII-UHFFFAOYSA-N
MW161.63 g/mol
LogP0.75
Rot. Bonds

About 2-azabicyclo[2.2.2]octan-5-one;hydrochloride

2-azabicyclo[2.2.2]octan-5-one;hydrochloride (PubChem CID 117046375) has the molecular formula C7H12ClNO and a molecular weight of 161.63 g/mol. Its IUPAC name is 2-azabicyclo[2.2.2]octan-5-one;hydrochloride.

Molecular Properties

Compound Name2-azabicyclo[2.2.2]octan-5-one;hydrochloride
PubChem CID117046375
Molecular FormulaC7H12ClNO
Molecular Weight161.63 g/mol
Exact Mass161.06
IUPAC Name2-azabicyclo[2.2.2]octan-5-one;hydrochloride
SMILESCl.O=C1CC2CCC1CN2
InChIInChI=1S/C7H11NO.ClH/c9-7-3-6-2-1-5(7)4-8-6;/h5-6,8H,1-4H2;1H
InChIKeyWXODOWLKIYLLII-UHFFFAOYSA-N
XLogP0.75
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.63
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,6-diazabicyclo[3.2.2]nonan-7-one;hydrochloride
CID 167716973
2-methylidene-6-azabicyclo[3.2.2]nonane
CID 70264138
bicyclo[2.2.2]octan-2-one;ethane
CID 91487453
2-methyl-8-azabicyclo[3.2.1]octan-3-one
CID 88987015
(1R,5R)-3-azabicyclo[3.2.1]octan-8-one
CID 98052490
(1S,5R)-2-azabicyclo[3.2.1]octane-3,4-dione
CID 155668799
4-(4-cyclopropylphenyl)pyrrolidin-2-one
CID 79978170
(1R,5R)-6-azabicyclo[3.2.1]octan-3-one
CID 98053673
(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 51000267
(6S)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 134159257
2-azabicyclo[2.2.2]octan-6-one
CID 54493301
(2R,5S)-2-methyl-5-phenylpiperidine
CID 95374662

Frequently Asked Questions

What is the IUPAC name of 2-azabicyclo[2.2.2]octan-5-one;hydrochloride?
The IUPAC name of 2-azabicyclo[2.2.2]octan-5-one;hydrochloride (CID 117046375) is 2-azabicyclo[2.2.2]octan-5-one;hydrochloride.
What is the SMILES notation for 2-azabicyclo[2.2.2]octan-5-one;hydrochloride?
The canonical SMILES for 2-azabicyclo[2.2.2]octan-5-one;hydrochloride is Cl.O=C1CC2CCC1CN2.
What is the InChIKey of 2-azabicyclo[2.2.2]octan-5-one;hydrochloride?
The InChIKey is WXODOWLKIYLLII-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.ClH/c9-7-3-6-2-1-5(7)4-8-6;/h5-6,8H,1-4H2;1H.
What are the key properties of 2-azabicyclo[2.2.2]octan-5-one;hydrochloride?
2-azabicyclo[2.2.2]octan-5-one;hydrochloride has a molecular weight of 161.63 g/mol, XLogP of 0.75, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azabicyclo[2.2.2]octan-5-one;hydrochloride is sourced from PubChem (CID 117046375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).