2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone

C15H19ClNO+ — CID 123846914

IUPAC2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone
SMILESO=C(C[N+]12CCC(CC1)CC2)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClNO/c16-14-3-1-2-13(10-14)15(18)11-17-7-4-12(5-8-17)6-9-17/h1-3,10,12H,4-9,11H2/q+1
InChIKeyCZCXLSGADBFQKL-UHFFFAOYSA-N
MW264.78 g/mol
LogP3.15
Rot. Bonds3

About 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone

2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone (PubChem CID 123846914) has the molecular formula C15H19ClNO+ and a molecular weight of 264.78 g/mol. Its IUPAC name is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone.

Molecular Properties

Compound Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone
PubChem CID123846914
Molecular FormulaC15H19ClNO+
Molecular Weight264.78 g/mol
Exact Mass264.11
IUPAC Name2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone
SMILESO=C(C[N+]12CCC(CC1)CC2)c1cccc(Cl)c1
InChIInChI=1S/C15H19ClNO/c16-14-3-1-2-13(10-14)15(18)11-17-7-4-12(5-8-17)6-9-17/h1-3,10,12H,4-9,11H2/q+1
InChIKeyCZCXLSGADBFQKL-UHFFFAOYSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.78
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-2-oxoethanesulfonic acid
CID 115040558
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CID 64640953
1-(3-chlorophenyl)butane-1,3-dione
CID 15256966
2-(chloroamino)-1-(3-chlorophenyl)ethanone
CID 126496293
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 112626373
2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-1-(3-chlorophenyl)ethanone
CID 115560604
2-[2-(3-chlorophenyl)-2-oxoethyl]-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrole-1,3-dione
CID 114513676
1-(3-chlorophenyl)-3,3,3-trideuteriopropan-1-one
CID 122651626
1-(3-chlorophenyl)-2-(dimethylamino)ethanone
CID 10998918
1-(3-chlorophenyl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 62025148
1-(3-chlorophenyl)-2-(oxolan-3-ylmethoxy)ethanone
CID 54976813
1-(3-chlorophenyl)-2-[cyclopropyl(propyl)amino]ethanone
CID 43795533

Frequently Asked Questions

What is the IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone?
The IUPAC name of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone (CID 123846914) is 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone.
What is the SMILES notation for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone?
The canonical SMILES for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone is O=C(C[N+]12CCC(CC1)CC2)c1cccc(Cl)c1.
What is the InChIKey of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone?
The InChIKey is CZCXLSGADBFQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClNO/c16-14-3-1-2-13(10-14)15(18)11-17-7-4-12(5-8-17)6-9-17/h1-3,10,12H,4-9,11H2/q+1.
What are the key properties of 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone?
2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone has a molecular weight of 264.78 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azoniabicyclo[2.2.2]octan-1-yl)-1-(3-chlorophenyl)ethanone is sourced from PubChem (CID 123846914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).