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Molecule
2-Azaspiro[4.5]Decan-3-One
CAS: 64744-50-9 · C9H15NO
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 64744-50-9
- Molecular Formula
- C9H15NO
- Molecular Mass
- 153.23 g/mol
Identifiers
CAS Registry Number
64744-50-9
SMILES
OC1=NCC2(CCCCC2)C1
InChI Key
JAWPQJDOQPSNIQ-UHFFFAOYSA-N
InChI
InChI=1S/C9H15NO/c11-8-6-9(7-10-8)4-2-1-3-5-9/h1-7H2,(H,10,11)
Names and Synonyms
- 2-Azaspiro[4.5]Decan-3-One Synonym
- 2-Azaspiro[4.5]decan-3-one Synonym
- Gabapentin-lactam Synonym
- Gabapentin-lactams Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 153.23 g/mol | CAS Common Chemistry |
| 153.225 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 |
| 2.2971 | RDKit | |
| 2.32 | chempirical lib | |
| Molar Refractivity | 45.065800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 153.1153641 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 153.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H15NO.
