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2-Azaspiro[4.5]Decan-3-One
CAS: 64744-50-9 | C9H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
64744-50-9
Molecular Formula:
C9H15NO
Molecular Weight:
153.225 g/mol
Names and Synonyms:
2-Azaspiro[4.5]Decan-3-One
2-Azaspiro[4.5]decan-3-one
Gabapentin-lactam
Gabapentin-lactams
Identifiers:
SMILES:
OC1=NCC2(CCCCC2)C1
InChI:
InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 153.225 g/mol | RDKit |
| Exact | Exact Molecular Weight | 153.1153641 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 32.59 Ų | RDKit |
| Physical Properties | LogP | 2.2971000000000004 | RDKit |
| molecular_mass | 153.23 g/mol | Legacy Database | |
| cas-canonical-smile | O=C1NCC2(C1)CCCCC2 | Legacy Database | |
| cas-inchi | InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) | Legacy Database | |
| cas-inchi-key | InChIKey=JAWPQJDOQPSNIQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 84-89 °C | Legacy Database | |
| cas-name | 2-Azaspiro[4.5]decan-3-one | Legacy Database | |
| Molar | Molar Refractivity | 45.065800000000024 | RDKit |
