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Molecule
2-(2-Nitroethenyl)Furan
CAS: 699-18-3 · C6H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 699-18-3
- Molecular Formula
- C6H5NO3
- Molecular Mass
- 139.11 g/mol
Identifiers
CAS Registry Number
699-18-3
SMILES
O=[N+]([O-])C=Cc1ccco1
InChI Key
WVUICGOYGDHVBH-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H
Names and Synonyms
- 2-(2-Nitroethenyl)Furan Systematic Name
- Furan, 2-(2-nitroethenyl)- Synonym
- Furan, 2-(2-nitrovinyl)- Synonym
- 2-(2-Nitroethenyl)furan Synonym
- 2-(2-Nitrovinyl)furan Synonym
- 2-Furylnitroethylene Synonym
- 1-(α-Furyl)-2-nitroethylene Synonym
- 1-(2-Furyl)-2-nitroethene Synonym
- NSC 5650 Synonym
- G 0 Synonym
- 2-(Furan-2-yl)nitroethylene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 139.11 g/mol | CAS Common Chemistry |
| 139.10999999999999 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=CC=1OC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO3/c8-7(9)4-3-6-2-1-5-10-6/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=WVUICGOYGDHVBH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-75 °C | CAS Common Chemistry |
| Name | 2-(2-Nitroethenyl)furan | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.28 Ų | RDKit |
| LogP | 1.5270000000000001 | RDKit |
| 1.527 | RDKit | |
| Molar Refractivity | 34.73640000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 139.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 139.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NO3.
