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Molecule
N-Nitrosopyrrolidine
CAS: 930-55-2 · C4H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 930-55-2
- Molecular Formula
- C4H8N2O
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
930-55-2
SMILES
O=NN1CCCC1
InChI Key
WNYADZVDBIBLJJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2
Names and Synonyms
- N-Nitrosopyrrolidine Synonym
- Pyrrolidine, 1-nitroso- Synonym
- 1-Nitrosopyrrolidine Synonym
- N-Nitrosopyrrolidine Synonym
- NSC 18797 Synonym
- NPYR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.12100000000001 g/mol | RDKit | |
| 100.121 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.10 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=NN1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2O/c7-5-6-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WNYADZVDBIBLJJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Nitrosopyrrolidine | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7636000000000001 | RDKit |
| 0.7636 | RDKit | |
| Molar Refractivity | 26.60199999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 100.063662876 g/mol | RDKit |
| Boiling Point | 214 °C @ 760 Torr | CAS Common Chemistry |
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 = 100.12 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8N2O.
