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Molecule
3-(5-Nitro-2-Furyl)Acrolein
CAS: 1874-22-2 · C7H5NO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1874-22-2
- Molecular Formula
- C7H5NO4
- Molecular Mass
- 167.12 g/mol
Identifiers
CAS Registry Number
1874-22-2
SMILES
O=CC=Cc1ccc([N+](=O)[O-])o1
InChI Key
DXWCZMGIIFEEPU-UHFFFAOYSA-N
InChI
InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H
Names and Synonyms
- 3-(5-Nitro-2-Furyl)Acrolein Systematic Name
- 2-Propenal, 3-(5-nitro-2-furanyl)- Synonym
- 3-(5-Nitro-2-furanyl)-2-propenal Synonym
- 2-Furanacrolein, 5-nitro- Synonym
- β-(5-Nitro-2-furyl)acrolein Synonym
- 5-Nitro-2-furylacrolein Synonym
- 2-(5-Nitro-2-furyl)acrolein Synonym
- 3-(5-Nitro-2-furyl)acrolein Synonym
- 5-Nitrofuracrolein Synonym
- (5-Nitrofuryl)acrolein Synonym
- β-(5-Nitro-2-furanyl)acrolein Synonym
- 5-Nitro-2-furanacrolein Synonym
- β-(5-Nitrofuryl)acrolein Synonym
- 3-(5-Nitro-2-furyl)propenal Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.12 g/mol | CAS Common Chemistry |
| 167.11999999999998 g/mol | RDKit | |
| Canonical SMILES | O=CC=CC=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5NO4/c9-5-1-2-6-3-4-7(12-6)8(10)11/h1-5H | CAS Common Chemistry |
| InChI Key | InChIKey=DXWCZMGIIFEEPU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-120 °C | CAS Common Chemistry |
| Name | 3-(5-Nitro-2-furyl)acrolein | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.35 Ų | RDKit |
| LogP | 1.3999 | RDKit |
| Molar Refractivity | 40.460400000000014 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 167.02185764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
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200 ppm
180
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| 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 = 167.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5NO4.
