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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
Names and Synonyms:
1,3-Diazaspiro[4.4]Non-1-En-4-One, 2-Butyl-, Hydrochloride (1:1)
1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-, hydrochloride (1:1)
1,3-Diazaspiro[4.4]non-1-en-4-one, 2-butyl-, monohydrochloride
2-Butyl-1,3-diazaspiro[4.4]non-1-en-4-one hydrochloride
Identifiers:
SMILES:
CCCCC1=NC(=O)C2(CCCC2)N1.Cl
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 |
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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 | 230.74 g/mol | CAS Common Chemistry |
| 230.73899999999998 g/mol | RDKit | |
| 230.118590908 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 63.549700000000044 | RDKit |
