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Nitroethylene
CAS: 3638-64-0 | C2H3NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3638-64-0
Molecular Formula:
C2H3NO2
Molecular Weight:
73.051 g/mol
Names and Synonyms:
Nitroethylene
Common Name
1-Nitroethene
Synonym
Nitroethene
Synonym
1-Nitroethylene
Synonym
Nitroethylene
Synonym
Ethylene, nitro-
Synonym
Ethene, nitro-
Synonym
Identifiers:
SMILES:
C=C[N+](=O)[O-]
InChI:
InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 73.05 g/mol | Legacy Database |
| density | 1.07 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Nitroethylene None | Legacy Database |
| cas-boiling-point | 98.5 °C None | Legacy Database |
| cas-canonical-smile | O=N(=O)C=C None | Legacy Database |
| cas-density | 1.073 g/cm3 @ Temp: 13.8 °C None | Legacy Database |
| cas-inchi | InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RPMXALUWKZHYOV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -55.5 °C None | Legacy Database |
| cas-name | Ethene, nitro- None | Legacy Database |
| wikipedia-name | Nitroethylene None | Legacy Database |
| LogP | 0.40659999999999996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 73.051 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 73.016378336 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 43.14 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 17.191399999999998 | RDKit |