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Molecule
1,3-Diazaspiro[4.4]Non-1-En-4-One, 2-Butyl-, Hydrochloride (1:1)
CAS: 151257-01-1 · C11H19ClN2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 151257-01-1
- Molecular Formula
- C11H19ClN2O
- Molecular Mass
- 230.74 g/mol
Identifiers
CAS Registry Number
151257-01-1
SMILES
CCCCC1=NC(=O)C2(CCCC2)N1.Cl
InChI Key
WWRHZLCKSVQRBG-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O.ClH/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11;/h2-8H2,1H3,(H,12,13,14);1H
Names and Synonyms
- 1,3-Diazaspiro[4.4]Non-1-En-4-One, 2-Butyl-, Hydrochloride (1:1) Synonym
- 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-, hydrochloride (1:1) Synonym
- 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-, monohydrochloride Synonym
- 2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.74 g/mol | CAS Common Chemistry |
| 230.73899999999998 g/mol | RDKit | |
| 230.739 g/mol | RDKit | |
| 230.736 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C1N=C(NC12CCCC2)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O.ClH/c1-2-3-6-9-12-10(14)11(13-9)7-4-5-8-11;/h2-8H2,1H3,(H,12,13,14);1H | CAS Common Chemistry |
| InChI Key | InChIKey=WWRHZLCKSVQRBG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-, hydrochloride (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 41.46 Ų | RDKit |
| LogP | 2.4395000000000002 | RDKit |
| 2.4395 | RDKit | |
| Molar Refractivity | 63.549700000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8182 | RDKit |
| 0.82 | chempirical lib | |
| Exact Mass | 230.118590908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
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MW = 230.74 g/mol. Edit any field — others recompute live.
