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2-Acetoacetylaminobenzoic Acid
CAS: 35354-86-0 | C11H11NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
35354-86-0
Molecular Formula:
C11H11NO4
Molecular Mass:
221.21 g/mol
Names and Synonyms:
2-Acetoacetylaminobenzoic Acid
Benzoic acid, 2-[(1,3-dioxobutyl)amino]-
Anthranilic acid, N-acetoacetyl-
2-[(1,3-Dioxobutyl)amino]benzoic acid
2-Acetoacetylaminobenzoic acid
2-Acetoacetaminobenzoic acid
Acetoacetanilide-2′-carboxylic acid
2-(Acetoacetamido)benzoic acid
o-Carboxyacetoacetanilide
o-Acetoacetamidobenzoic acid
o-Acetoacetylaminobenzoic acid
2-(3-Oxobutanamido)benzoic acid
2-(3-Oxobutanoylamino)benzoic acid
Identifiers:
SMILES:
CC(=O)CC(O)=Nc1ccccc1C(=O)O
InChI:
InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16)
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 | 221.21 g/mol | CAS Common Chemistry |
| 221.212 g/mol | RDKit | |
| 221.068807832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C=CC=CC1NC(=O)CC(=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H11NO4/c1-7(13)6-10(14)12-9-5-3-2-4-8(9)11(15)16/h2-5H,6H2,1H3,(H,12,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=QINYBRXZAIWZBM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Acetoacetylaminobenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 86.96 Ų | RDKit |
| LogP | 1.9519 | RDKit |
| Molar Refractivity | 58.42310000000002 | RDKit |
