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N-Nitrosopyrrolidine
CAS: 930-55-2 | C4H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
930-55-2
Molecular Formula:
C4H8N2O
Molecular Weight:
100.12100000000001 g/mol
Names and Synonyms:
N-Nitrosopyrrolidine
Pyrrolidine, 1-nitroso-
1-Nitrosopyrrolidine
N-Nitrosopyrrolidine
NSC 18797
NPYR
Identifiers:
SMILES:
O=NN1CCCC1
InChI:
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
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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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 100.12 g/mol | Legacy Database |
| density | 1.10 g/cm³ | Legacy Database | |
| cas-boiling-point | 214 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | O=NN1CCCC1 | Legacy Database | |
| cas-density | 1.10 g/cm3 | Legacy Database | |
| cas-inchi | InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 | Legacy Database | |
| cas-inchi-key | InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N | Legacy Database | |
| cas-name | N-Nitrosopyrrolidine | Legacy Database | |
| LogP | 0.7636000000000001 | RDKit | |
| Molecular | Molecular Weight | 100.12100000000001 g/mol | RDKit |
| Exact | Exact Molecular Weight | 100.063662876 g/mol | RDKit |
| Heavy | Heavy Atom Count | 7 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 | 32.67 Ų | RDKit |
| Molar | Molar Refractivity | 26.60199999999999 | RDKit |
