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Molecule
2-[(4-Aminophenyl)Amino]-2-Oxoacetic Acid
CAS: 103-92-4 · C8H8N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 103-92-4
- Molecular Formula
- C8H8N2O3
- Molecular Mass
- 180.16 g/mol
Identifiers
CAS Registry Number
103-92-4
SMILES
Nc1ccc(N=C(O)C(=O)O)cc1
InChI Key
HVAINFDIRWAPQM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13)
Names and Synonyms
- 2-[(4-Aminophenyl)Amino]-2-Oxoacetic Acid Synonym
- Acetic acid, 2-[(4-aminophenyl)amino]-2-oxo- Synonym
- Oxanilic acid, 4′-amino- Synonym
- Acetic acid, [(4-aminophenyl)amino]oxo- Synonym
- 2-[(4-Aminophenyl)amino]-2-oxoacetic acid Synonym
- 4′-Aminooxanilic acid Synonym
- N-Oxalyl-4-aminoaniline Synonym
- N-Oxalyl-p-phenylenediamine Synonym
- N-(p-Aminophenyl)oxamic acid Synonym
- NSC 36978 Synonym
- N-(4-Aminophenyl)oxamic acid Synonym
- [(4-Aminophenyl)carbamoyl]formic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.16 g/mol | CAS Common Chemistry |
| 180.163 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(=O)NC1=CC=C(N)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O3/c9-5-1-3-6(4-2-5)10-7(11)8(12)13/h1-4H,9H2,(H,10,11)(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=HVAINFDIRWAPQM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-[(4-Aminophenyl)amino]-2-oxoacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| 95.91 Ų | RDKit | |
| LogP | 0.9414000000000001 | RDKit |
| 0.9414 | RDKit | |
| Molar Refractivity | 48.214000000000006 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.053492116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
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200 ppm
180
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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 = 180.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O3.
