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Molecule
5-Acetamidoanthranilic Acid
CAS: 50670-83-2 · C9H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 50670-83-2
- Molecular Formula
- C9H10N2O3
- Molecular Mass
- 194.19 g/mol
Identifiers
CAS Registry Number
50670-83-2
SMILES
CC(O)=Nc1ccc(N)c(C(=O)O)c1
InChI Key
GSOHXJQXAKNJES-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Acetamidoanthranilic Acid Synonym
- Benzoic acid, 5-(acetylamino)-2-amino- Synonym
- Benzoic acid, 5-acetamido-2-amino- Synonym
- 5-(Acetylamino)-2-aminobenzoic acid Synonym
- 1-Amino-2-carboxy-4-acetamidobenzene Synonym
- 5-Acetylaminoanthranilic acid Synonym
- 5-Acetamidoanthranilic acid Synonym
- 5-Acetylamino-2-aminobenzoic acid Synonym
- 2-Amino-5-acetamidobenzoic acid Synonym
- 5-(N-Acetylamino)anthranilic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.19 g/mol | CAS Common Chemistry |
| 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 |
| 95.91 Ų | RDKit | |
| LogP | 1.5749 | RDKit |
| Molar Refractivity | 53.21150000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 194.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 194.19 g/mol. Edit any field — others recompute live.
