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Molecule
3-(5-Nitro-2-Furyl)Acrylic Acid
CAS: 6281-23-8 · C7H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6281-23-8
- Molecular Formula
- C7H5NO5
- Molecular Mass
- 183.12 g/mol
Identifiers
CAS Registry Number
6281-23-8
SMILES
O=C(O)C=Cc1ccc([N+](=O)[O-])o1
InChI Key
LWOWNIPZHGWKNR-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10)
Names and Synonyms
- 3-(5-Nitro-2-Furyl)Acrylic Acid Synonym
- 2-Propenoic acid, 3-(5-nitro-2-furanyl)- Synonym
- 2-Furanacrylic acid, 5-nitro- Synonym
- 3-(5-Nitro-2-furanyl)-2-propenoic acid Synonym
- 5-Nitro-2-furanacrylic acid Synonym
- 5-Nitrofurylacrylic acid Synonym
- 5-Nitro-2-furylacrylic acid Synonym
- 3-(5-Nitro-2-furyl)acrylic acid Synonym
- 3-(5-Nitro-2-furanyl)acrylic acid Synonym
- β-(5-Nitro-2-furyl)acrylic acid Synonym
- NSC 6460 Synonym
- 3-(5-Nitrofuran-2-yl)-2-propenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 183.12 g/mol | CAS Common Chemistry |
| 183.11899999999997 g/mol | RDKit | |
| 183.119 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO5/c9-7(10)4-2-5-1-3-6(13-5)8(11)12/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LWOWNIPZHGWKNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 235-236 °C | CAS Common Chemistry |
| Name | 3-(5-Nitro-2-furyl)acrylic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.58 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 1.2855999999999999 | RDKit |
| 1.2856 | RDKit | |
| Molar Refractivity | 42.03220000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 183.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 183.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO5.
