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Molecule
3-(2-Nitrophenyl)-2-Oxopropanoic Acid
CAS: 5461-32-5 · C9H7NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5461-32-5
- Molecular Formula
- C9H7NO5
- Molecular Mass
- 209.16 g/mol
Identifiers
CAS Registry Number
5461-32-5
SMILES
O=C(O)C(=O)Cc1ccccc1[N+](=O)[O-]
InChI Key
CGCWRLDEYHZQCW-UHFFFAOYSA-N
InChI
InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13)
Names and Synonyms
- 3-(2-Nitrophenyl)-2-Oxopropanoic Acid Systematic Name
- Benzenepropanoic acid, 2-nitro-α-oxo- Synonym
- Pyruvic acid, (o-nitrophenyl)- Synonym
- 2-Nitro-α-oxobenzenepropanoic acid Synonym
- (o-Nitrophenyl)pyruvic acid Synonym
- (2-Nitrophenyl)pyruvic acid Synonym
- 3-(2-Nitrophenyl)-2-oxopropanoic acid Synonym
- NSC 5598 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.16 g/mol | CAS Common Chemistry |
| 209.15699999999998 g/mol | RDKit | |
| 209.157 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)CC=1C=CC=CC1N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C9H7NO5/c11-8(9(12)13)5-6-3-1-2-4-7(6)10(14)15/h1-4H,5H2,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=CGCWRLDEYHZQCW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C | CAS Common Chemistry |
| Name | 3-(2-Nitrophenyl)-2-oxopropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 97.50999999999999 Ų | RDKit |
| 97.51 Ų | RDKit | |
| 92.67 Ų | chempirical lib | |
| LogP | 0.791 | RDKit |
| Molar Refractivity | 49.443200000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 209.03242232399998 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 209.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7NO5.
