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2-[(4-Nitrophenyl)Amino]-2-Oxoacetic Acid
CAS: 103-94-6 | C8H6N2O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
103-94-6
Molecular Formula:
C8H6N2O5
Molecular Mass:
210.14 g/mol
Names and Synonyms:
2-[(4-Nitrophenyl)Amino]-2-Oxoacetic Acid
Acetic acid, 2-[(4-nitrophenyl)amino]-2-oxo-
Oxanilic acid, 4′-nitro-
Acetic acid, [(4-nitrophenyl)amino]oxo-
2-[(4-Nitrophenyl)amino]-2-oxoacetic acid
N-(4-Nitrophenyl)oxamic acid
4′-Nitrooxanilic acid
NSC 57783
[(4-Nitrophenyl)amino]oxoacetic acid
Identifiers:
SMILES:
O=C(O)C(O)=Nc1ccc([N+](=O)[O-])cc1
InChI:
InChI=1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13)
Key Properties
Melting Point
210 °C (decomp) @ Solvent: Water
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 | 210.14 g/mol | CAS Common Chemistry |
| 210.14499999999998 g/mol | RDKit | |
| 210.027671292 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)NC1=CC=C(C=C1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O5/c11-7(8(12)13)9-5-1-3-6(4-2-5)10(14)15/h1-4H,(H,9,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=ZEJKSYPGUAUQKW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) @ Solvent: Water | CAS Common Chemistry |
| Name | 2-[(4-Nitrophenyl)amino]-2-oxoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 113.03 Ų | RDKit |
| LogP | 1.2674 | RDKit |
| Molar Refractivity | 50.45600000000001 | RDKit |
