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1,3-Diazaspiro[4.5]Decane-2,4-Dione
CAS: 702-62-5 | C8H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
702-62-5
Molecular Formula:
C8H12N2O2
Molecular Mass:
168.20 g/mol
Names and Synonyms:
1,3-Diazaspiro[4.5]Decane-2,4-Dione
1,3-Diazaspiro[4.5]decane-2,4-dione
5,5-Pentamethylenehydantoin
Spiro[cyclohexane-1,5′-hydantoin]
Ba 2840
5,5-Pentamethylenespirohydantoin
5,5′-Cyclohexanespirohydantoin
NSC 16617
NSC 172110
Identifiers:
SMILES:
OC1=NC2(CCCCC2)C(O)=N1
InChI:
InChI=1S/C8H12N2O2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12)
Key Properties
Melting Point
215 °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 | 168.20 g/mol | CAS Common Chemistry |
| 168.19600000000003 g/mol | RDKit | |
| 168.089877624 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2(N1)CCCCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O2/c11-6-8(10-7(12)9-6)4-2-1-3-5-8/h1-5H2,(H2,9,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=NERNEXMEYQFFHU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 215 °C | CAS Common Chemistry |
| Name | 1,3-Diazaspiro[4.5]decane-2,4-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 1.5734000000000001 | RDKit |
| Molar Refractivity | 45.943600000000025 | RDKit |
