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Molecule
Azaspirodecanedione
CAS: 1075-89-4 · C9H13NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1075-89-4
- Molecular Formula
- C9H13NO2
- Molecular Mass
- 167.21 g/mol
Identifiers
CAS Registry Number
1075-89-4
SMILES
O=C1CC2(CCCC2)CC(O)=N1
InChI Key
YRTHJMQKDCXPAY-UHFFFAOYSA-N
InChI
InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12)
Names and Synonyms
- Azaspirodecanedione Common Name
- 8-Azaspiro[4.5]decane-7,9-dione Synonym
- 1,1-Cyclopentanediacetimide Synonym
- β-Spirocyclopentaneglutarimide Synonym
- 3,3-Tetramethyleneglutarimide Synonym
- 3-Spirocyclopentaneglutarimide Synonym
- 4,4-Tetramethyleneglutarimide Synonym
- NSC 400092 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.21 g/mol | CAS Common Chemistry |
| 167.20800000000003 g/mol | RDKit | |
| 167.208 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Azaspirodecanedione | CAS Common Chemistry |
| Canonical SMILES | O=C1NC(=O)CC2(C1)CCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C9H13NO2/c11-7-5-9(3-1-2-4-9)6-8(12)10-7/h1-6H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=YRTHJMQKDCXPAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 8-Azaspiro[4.5]decane-7,9-dione | CAS Common Chemistry |
| Azaspirodecanedione | CAS Common Chemistry | |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 49.66 Ų | RDKit |
| LogP | 1.8237 | RDKit |
| 1.73 | chempirical lib | |
| Molar Refractivity | 45.20580000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7778 | RDKit |
| 0.78 | chempirical lib | |
| Exact Mass | 167.094628656 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 167.21 g/mol. Edit any field — others recompute live.
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