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Molecule
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
Identifiers
CAS Registry Number
103-94-6
SMILES
O=C(O)C(O)=Nc1ccc([N+](=O)[O-])cc1
InChI Key
ZEJKSYPGUAUQKW-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[(4-Nitrophenyl)Amino]-2-Oxoacetic Acid Synonym
- Acetic acid, 2-[(4-nitrophenyl)amino]-2-oxo- Synonym
- Oxanilic acid, 4′-nitro- Synonym
- Acetic acid, [(4-nitrophenyl)amino]oxo- Synonym
- 2-[(4-Nitrophenyl)amino]-2-oxoacetic acid Synonym
- N-(4-Nitrophenyl)oxamic acid Synonym
- 4′-Nitrooxanilic acid Synonym
- NSC 57783 Synonym
- [(4-Nitrophenyl)amino]oxoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.14 g/mol | CAS Common Chemistry |
| 210.14499999999998 g/mol | RDKit | |
| 210.145 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 |
| 108.19 Ų | chempirical lib | |
| LogP | 1.2674 | RDKit |
| Molar Refractivity | 50.45600000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 210.027671292 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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200 ppm
180
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140
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20
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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 = 210.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O5.
