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Molecule
Β-Oxo-1-Piperidinepropanenitrile
CAS: 15029-30-8 · C8H12N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 15029-30-8
- Molecular Formula
- C8H12N2O
- Molecular Mass
- 152.20 g/mol
Identifiers
CAS Registry Number
15029-30-8
SMILES
N#CCC(=O)N1CCCCC1
InChI Key
ANLQHFYDQPMDJY-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2
Names and Synonyms
- Β-Oxo-1-Piperidinepropanenitrile Common Name
- 1-Piperidinepropanenitrile, β-oxo- Synonym
- Piperidine, 1-(cyanoacetyl)- Synonym
- 1-Piperidinepropionitrile, β-oxo- Synonym
- β-Oxo-1-piperidinepropanenitrile Synonym
- Cyanoacetopiperidide Synonym
- 1-(Cyanoacetyl)piperidine Synonym
- Piperidinocarbonylacetonitrile Synonym
- Cyanoacetic acid piperidide Synonym
- NSC 102772 Synonym
- 3-Oxo-3-(piperidin-1-yl)propanenitrile Synonym
- 3-Oxo-3-piperidin-1-yl-propionitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.20 g/mol | CAS Common Chemistry |
| 152.19699999999997 g/mol | RDKit | |
| 152.197 g/mol | RDKit | |
| Canonical SMILES | N#CCC(=O)N1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2O/c9-5-4-8(11)10-6-2-1-3-7-10/h1-4,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ANLQHFYDQPMDJY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 88-89 °C | CAS Common Chemistry |
| Name | β-Oxo-1-piperidinepropanenitrile | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 44.1 Ų | RDKit |
| LogP | 0.91258 | RDKit |
| 0.9126 | RDKit | |
| Molar Refractivity | 40.661000000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 152.094963004 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 |
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200 ppm
180
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20
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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 = 152.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2O.
