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Molecule
Methyl 5-Nitro-2-Furoate
CAS: 1874-23-3 · C6H5NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1874-23-3
- Molecular Formula
- C6H5NO5
- Molecular Mass
- 171.11 g/mol
Identifiers
CAS Registry Number
1874-23-3
SMILES
COC(=O)c1ccc([N+](=O)[O-])o1
InChI Key
UTLKCGPAJUYGOM-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3
Names and Synonyms
- Methyl 5-Nitro-2-Furoate Common Name
- 2-Furancarboxylic acid, 5-nitro-, methyl ester Synonym
- 2-Furoic acid, 5-nitro-, methyl ester Synonym
- Methyl 5-nitro-2-furoate Synonym
- Methyl 5-nitropyromucate Synonym
- Methyl 5′-nitropyromucate Synonym
- 5-Nitro-2-carbomethoxyfuran Synonym
- Methyl 5-nitrofuran-2-carboxylate Synonym
- 5-Nitro-2-(methoxycarbonyl)furan Synonym
- Methyl 5-nitro-2-furylcarboxylate Synonym
- 5-Nitro-2-furoic acid methyl ester Synonym
- NSC 6457 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 171.11 g/mol | CAS Common Chemistry |
| 171.10799999999998 g/mol | RDKit | |
| 171.108 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C=1OC(=CC1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NO5/c1-11-6(8)4-2-3-5(12-4)7(9)10/h2-3H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UTLKCGPAJUYGOM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 192.5-194 °C | CAS Common Chemistry |
| Name | Methyl 5-nitro-2-furoate | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 82.58 Ų | RDKit |
| LogP | 0.9743999999999999 | RDKit |
| 0.9744 | RDKit | |
| Molar Refractivity | 36.701900000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 171.01677226 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 171.11 g/mol. Edit any field — others recompute live.
