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2-(2-Nitroethenyl)Furan
CAS: 699-18-3 | C6H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
699-18-3
Molecular Formula:
C6H5NO3
Molecular Weight:
139.10999999999999 g/mol
Names and Synonyms:
2-(2-Nitroethenyl)Furan
2-(Furan-2-yl)nitroethylene
G 0
NSC 5650
1-(2-Furyl)-2-nitroethene
1-(α-Furyl)-2-nitroethylene
2-Furylnitroethylene
2-(2-Nitrovinyl)furan
2-(2-Nitroethenyl)furan
Furan, 2-(2-nitrovinyl)-
Furan, 2-(2-nitroethenyl)-
Identifiers:
SMILES:
O=[N+]([O-])C=Cc1ccco1
InChI:
InChI=1S/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 139.10999999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 139.02694302 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 56.28 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5270000000000001 | RDKit |
| molecular_mass | 139.11 g/mol | Legacy Database |
| cas-canonical-smile | O=N(=O)C=CC=1OC=CC1 None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H None | Legacy Database |
| cas-inchi-key | InChIKey=WVUICGOYGDHVBH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74-75 °C None | Legacy Database |
| cas-name | 2-(2-Nitroethenyl)furan None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.73640000000001 | RDKit |
