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4-(2-Methylbenzoylamino)-2-Methylbenzoic Acid
CAS: 317374-08-6 | C16H15NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
317374-08-6
Molecular Formula:
C16H15NO3
Molecular Mass:
269.30 g/mol
Names and Synonyms:
4-(2-Methylbenzoylamino)-2-Methylbenzoic Acid
Benzoic acid, 2-methyl-4-[(2-methylbenzoyl)amino]-
2-Methyl-4-[(2-methylbenzoyl)amino]benzoic acid
4-(2-Methylbenzoylamino)-2-methylbenzoic acid
2-Methyl-4-(2-methylbenzamido)benzoic acid
2-Methyl-4-(2-methylbenzamido)benzoicacid
Identifiers:
SMILES:
Cc1cc(NC(=O)c2ccccc2C)ccc1C(=O)O
InChI:
InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20)
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 | 269.30 g/mol | CAS Common Chemistry |
| 269.3 g/mol | RDKit | |
| 269.10519334 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1C)NC(=O)C=2C=CC=CC2C | CAS Common Chemistry |
| InChI | InChI=1S/C16H15NO3/c1-10-5-3-4-6-13(10)15(18)17-12-7-8-14(16(19)20)11(2)9-12/h3-9H,1-2H3,(H,17,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=KJGSVQLCVULXJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-(2-Methylbenzoylamino)-2-methylbenzoic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 66.4 Ų | RDKit |
| LogP | 3.253940000000001 | RDKit |
| Molar Refractivity | 77.27050000000003 | RDKit |
