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Molecule
1-Phenyl-1,3,8-Triazaspiro[4.5]Decan-4-One
CAS: 1021-25-6 · C13H17N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1021-25-6
- Molecular Formula
- C13H17N3O
- Molecular Mass
- 231.30 g/mol
Identifiers
CAS Registry Number
1021-25-6
SMILES
OC1=NCN(c2ccccc2)C12CCNCC2
InChI Key
HTQWGIHCFPWKAS-UHFFFAOYSA-N
InChI
InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17)
Names and Synonyms
- 1-Phenyl-1,3,8-Triazaspiro[4.5]Decan-4-One Synonym
- 1,3,8-Triazaspiro[4.5]decan-4-one, 1-phenyl- Synonym
- 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one Synonym
- 4-Oxo-1-phenyl-1,3,8-triazaspiro[4.5]decane Synonym
- 1-Phenyl-4-oxo-1,3,8-triazaspiro[4.5]decane Synonym
- NSC 96918 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.30 g/mol | CAS Common Chemistry |
| 231.29899999999995 g/mol | RDKit | |
| 231.299 g/mol | RDKit | |
| Canonical SMILES | O=C1NCN(C=2C=CC=CC2)C13CCNCC3 | CAS Common Chemistry |
| InChI | InChI=1S/C13H17N3O/c17-12-13(6-8-14-9-7-13)16(10-15-12)11-4-2-1-3-5-11/h1-5,14H,6-10H2,(H,15,17) | CAS Common Chemistry |
| InChI Key | InChIKey=HTQWGIHCFPWKAS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168-176 °C | CAS Common Chemistry |
| Name | 1-Phenyl-1,3,8-triazaspiro[4.5]decan-4-one | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.86000000000001 Ų | RDKit |
| 47.86 Ų | RDKit | |
| 47.63 Ų | chempirical lib | |
| LogP | 1.5427999999999997 | RDKit |
| 1.5428 | RDKit | |
| Molar Refractivity | 68.68650000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4615 | RDKit |
| 0.46 | chempirical lib | |
| Exact Mass | 231.137162164 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 231.30 g/mol. Edit any field — others recompute live.
