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1-Azabicyclo[2.2.2]Octan-3-One, Hydrochloride (1:1)
CAS: 1193-65-3 | C7H12ClNO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1193-65-3
Molecular Formula:
C7H12ClNO
Molecular Mass:
161.63 g/mol
Names and Synonyms:
1-Azabicyclo[2.2.2]Octan-3-One, Hydrochloride (1:1)
1-Azabicyclo[2.2.2]octan-3-one, hydrochloride (1:1)
3-Quinuclidinone, hydrochloride
1-Azabicyclo[2.2.2]octan-3-one, hydrochloride
3-Quinuclidone hydrochloride
3-Oxoquinuclidine hydrochloride
Quinuclidinone hydrochloride
Identifiers:
SMILES:
Cl.O=C1CN2CCC1CC2
InChI:
InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H
Key Properties
Melting Point
294-295 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.63 g/mol | CAS Common Chemistry |
| 161.632 g/mol | RDKit | |
| 161.060741684 g/mol | RDKit | |
| Canonical SMILES | Cl.O=C1CN2CCC1CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C7H11NO.ClH/c9-7-5-8-3-1-6(7)2-4-8;/h6H,1-5H2;1H | CAS Common Chemistry |
| InChI Key | InChIKey=RFDPHKHXPMDJJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 294-295 °C (decomp) | CAS Common Chemistry |
| Name | 1-Azabicyclo[2.2.2]octan-3-one, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.310000000000002 Ų | RDKit |
| LogP | 0.7028999999999999 | RDKit |
| Molar Refractivity | 41.41900000000001 | RDKit |
