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3-(2-Nitrophenyl)-2-Oxopropanoic Acid
CAS: 5461-32-5 | C9H7NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5461-32-5
Molecular Formula:
C9H7NO5
Molecular Mass:
209.16 g/mol
Names and Synonyms:
3-(2-Nitrophenyl)-2-Oxopropanoic Acid
Benzenepropanoic acid, 2-nitro-α-oxo-
Pyruvic acid, (o-nitrophenyl)-
2-Nitro-α-oxobenzenepropanoic acid
(o-Nitrophenyl)pyruvic acid
(2-Nitrophenyl)pyruvic acid
3-(2-Nitrophenyl)-2-oxopropanoic acid
NSC 5598
Identifiers:
SMILES:
O=C(O)C(=O)Cc1ccccc1[N+](=O)[O-]
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)
Key Properties
Melting Point
119-120 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 209.16 g/mol | CAS Common Chemistry |
| 209.15699999999998 g/mol | RDKit | |
| 209.03242232399998 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 |
| LogP | 0.791 | RDKit |
| Molar Refractivity | 49.443200000000004 | RDKit |
