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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 Weight:
114.14800000000001 g/mol
Names and Synonyms:
N-Nitrosopiperidine
1-Nitrosopiperidine
Piperidine, 1-nitroso-
NSC 138
N-Nitrosopiperidine
NPI
NPIP
Identifiers:
SMILES:
O=NN1CCCCC1
InChI:
InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.15 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 219 °C None | Legacy Database |
| cas-canonical-smile | O=NN1CCCCC1 None | Legacy Database |
| cas-density | 1.0631 g/cm3 @ Temp: 18.5 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H10N2O/c8-6-7-4-2-1-3-5-7/h1-5H2 None | Legacy Database |
| cas-inchi-key | InChIKey=UWSDONTXWQOZFN-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 170 °C (decomp) None | Legacy Database |
| cas-name | N-Nitrosopiperidine None | Legacy Database |
| LogP | 1.1537 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.14800000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.218999999999987 | RDKit |
