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5-Acetamidoanthranilic Acid
CAS: 50670-83-2 | C9H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
50670-83-2
Molecular Formula:
C9H10N2O3
Molecular Mass:
194.19 g/mol
Names and Synonyms:
5-Acetamidoanthranilic Acid
Benzoic acid, 5-(acetylamino)-2-amino-
Benzoic acid, 5-acetamido-2-amino-
5-(Acetylamino)-2-aminobenzoic acid
1-Amino-2-carboxy-4-acetamidobenzene
5-Acetylaminoanthranilic acid
5-Acetamidoanthranilic acid
5-Acetylamino-2-aminobenzoic acid
2-Amino-5-acetamidobenzoic acid
5-(N-Acetylamino)anthranilic acid
Identifiers:
SMILES:
CC(O)=Nc1ccc(N)c(C(=O)O)c1
InChI:
InChI=1S/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14)
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 | 194.19 g/mol | CAS Common Chemistry |
| 194.06914218 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC(=CC=C1N)NC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H10N2O3/c1-5(12)11-6-2-3-8(10)7(4-6)9(13)14/h2-4H,10H2,1H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=GSOHXJQXAKNJES-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Acetamidoanthranilic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 95.91000000000001 Ų | RDKit |
| LogP | 1.5749 | RDKit |
| Molar Refractivity | 53.21150000000001 | RDKit |
