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Β-Oxo-1-Piperidinepropanenitrile
CAS: 15029-30-8 | C8H12N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
15029-30-8
Molecular Formula:
C8H12N2O
Molecular Weight:
152.19699999999997 g/mol
Names and Synonyms:
Β-Oxo-1-Piperidinepropanenitrile
3-Oxo-3-piperidin-1-yl-propionitrile
3-Oxo-3-(piperidin-1-yl)propanenitrile
NSC 102772
Cyanoacetic acid piperidide
Piperidinocarbonylacetonitrile
1-(Cyanoacetyl)piperidine
Cyanoacetopiperidide
β-Oxo-1-piperidinepropanenitrile
1-Piperidinepropionitrile, β-oxo-
Piperidine, 1-(cyanoacetyl)-
1-Piperidinepropanenitrile, β-oxo-
Identifiers:
SMILES:
N#CCC(=O)N1CCCCC1
InChI:
InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.19699999999997 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.094963004 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 44.1 Ų | RDKit |
| Physical Properties | LogP | 0.91258 | RDKit |
| molecular_mass | 152.20 g/mol | Legacy Database | |
| cas-canonical-smile | N#CCC(=O)N1CCCCC1 | Legacy Database | |
| cas-inchi | InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2 | Legacy Database | |
| cas-inchi-key | InChIKey=ANLQHFYDQPMDJY-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 88-89 °C | Legacy Database | |
| cas-name | β-Oxo-1-piperidinepropanenitrile | Legacy Database | |
| Molar | Molar Refractivity | 40.661000000000016 | RDKit |
