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Molecule
5-Nitro-2-Furoic Acid
CAS: 645-12-5 · C5H3NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 645-12-5
- Molecular Formula
- C5H3NO5
- Molecular Mass
- 157.08 g/mol
Identifiers
CAS Registry Number
645-12-5
SMILES
O=C(O)c1ccc([N+](=O)[O-])o1
InChI Key
IODMEDPPCXSFLD-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8)
Names and Synonyms
- 5-Nitro-2-Furoic Acid Synonym
- 2-Furancarboxylic acid, 5-nitro- Synonym
- 2-Furoic acid, 5-nitro- Synonym
- 5-Nitro-2-furancarboxylic acid Synonym
- 5-Nitrofuroic acid Synonym
- Nitrofuroic acid Synonym
- 5-Nitro-2-furoic acid Synonym
- Nitrofurate Synonym
- 5-Nitropyromucic acid Synonym
- 5-Nitro-2-furylcarboxylic acid Synonym
- NSC 6452 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 157.08 g/mol | CAS Common Chemistry |
| 157.081 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NO5/c7-5(8)3-1-2-4(11-3)6(9)10/h1-2H,(H,7,8) | CAS Common Chemistry |
| InChI Key | InChIKey=IODMEDPPCXSFLD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | 5-Nitro-2-furoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 93.58 Ų | RDKit |
| 84.83 Ų | chempirical lib | |
| LogP | 0.8859999999999999 | RDKit |
| 0.886 | RDKit | |
| Molar Refractivity | 32.3217 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 157.001122196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 157.08 g/mol. Edit any field — others recompute live.
