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2-[(4-Aminophenyl)Amino]-2-Oxoacetic Acid
CAS: 103-92-4 | C8H8N2O3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
103-92-4
Molecular Formula:
C8H8N2O3
Molecular Mass:
180.16 g/mol
Names and Synonyms:
2-[(4-Aminophenyl)Amino]-2-Oxoacetic Acid
Acetic acid, 2-[(4-aminophenyl)amino]-2-oxo-
Oxanilic acid, 4′-amino-
Acetic acid, [(4-aminophenyl)amino]oxo-
2-[(4-Aminophenyl)amino]-2-oxoacetic acid
4′-Aminooxanilic acid
N-Oxalyl-4-aminoaniline
N-Oxalyl-p-phenylenediamine
N-(p-Aminophenyl)oxamic acid
NSC 36978
N-(4-Aminophenyl)oxamic acid
[(4-Aminophenyl)carbamoyl]formic acid
Identifiers:
SMILES:
Nc1ccc(N=C(O)C(=O)O)cc1
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)
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 | 180.16 g/mol | CAS Common Chemistry |
| 180.163 g/mol | RDKit | |
| 180.053492116 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 |
| LogP | 0.9414000000000001 | RDKit |
| Molar Refractivity | 48.214000000000006 | RDKit |
