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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 Mass:
153.23 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)
Key Properties
Melting Point
84-89 °C
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 | 153.23 g/mol | CAS Common Chemistry |
| 153.225 g/mol | RDKit | |
| 153.1153641 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC2(C1)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=JAWPQJDOQPSNIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 84-89 °C | CAS Common Chemistry |
| Name | 2-Azaspiro[4.5]decan-3-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 2.2971000000000004 | RDKit |
| Molar Refractivity | 45.065800000000024 | RDKit |
