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Molecule
N-Nitrosopiperidine
CAS: 100-75-4 · C5H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 100-75-4
- Molecular Formula
- C5H10N2O
- Molecular Mass
- 114.15 g/mol
Identifiers
CAS Registry Number
100-75-4
SMILES
O=NN1CCCCC1
InChI Key
UWSDONTXWQOZFN-UHFFFAOYSA-N
InChI
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
Names and Synonyms
- N-Nitrosopiperidine Common Name
- Piperidine, 1-nitroso- Synonym
- 1-Nitrosopiperidine Synonym
- N-Nitrosopiperidine Synonym
- NSC 138 Synonym
- NPIP Synonym
- NPI Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.15 g/mol | CAS Common Chemistry |
| 114.14800000000001 g/mol | RDKit | |
| 114.148 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0631 g/cm3 @ 18.5 °C | CAS Common Chemistry | |
| Boiling Point | 219 °C | CAS Common Chemistry |
| Canonical SMILES | O=NN1CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=UWSDONTXWQOZFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170 °C (decomp) | CAS Common Chemistry |
| Name | N-Nitrosopiperidine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 1.1537 | RDKit |
| Molar Refractivity | 31.218999999999987 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 114.07931294 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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Quick conversion
MW = 114.15 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H10N2O.
