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Molecule
1,3-Diazaspiro[4.5]Decane-2,4-Dione
CAS: 702-62-5 · C8H12N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 702-62-5
- Molecular Formula
- C8H12N2O2
- Molecular Mass
- 168.20 g/mol
Identifiers
CAS Registry Number
702-62-5
SMILES
OC1=NC2(CCCCC2)C(O)=N1
InChI Key
NERNEXMEYQFFHU-UHFFFAOYSA-N
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)
Names and Synonyms
- 1,3-Diazaspiro[4.5]Decane-2,4-Dione Systematic Name
- 1,3-Diazaspiro[4.5]decane-2,4-dione Synonym
- 5,5-Pentamethylenehydantoin Synonym
- Spiro[cyclohexane-1,5′-hydantoin] Synonym
- Ba 2840 Synonym
- 5,5-Pentamethylenespirohydantoin Synonym
- 5,5′-Cyclohexanespirohydantoin Synonym
- NSC 16617 Synonym
- NSC 172110 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.20 g/mol | CAS Common Chemistry |
| 168.19600000000003 g/mol | RDKit | |
| 168.196 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 |
| 1.5734 | RDKit | |
| Molar Refractivity | 45.943600000000025 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 168.089877624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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40
20
0 ppm
| 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 = 168.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O2.
