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Molecule
4-(2-Methylbenzoylamino)-2-Methylbenzoic Acid
CAS: 317374-08-6 · C16H15NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 317374-08-6
- Molecular Formula
- C16H15NO3
- Molecular Mass
- 269.30 g/mol
Identifiers
CAS Registry Number
317374-08-6
SMILES
Cc1cc(NC(=O)c2ccccc2C)ccc1C(=O)O
InChI Key
KJGSVQLCVULXJU-UHFFFAOYSA-N
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)
Names and Synonyms
- 4-(2-Methylbenzoylamino)-2-Methylbenzoic Acid Systematic Name
- Benzoic acid, 2-methyl-4-[(2-methylbenzoyl)amino]- Synonym
- 2-Methyl-4-[(2-methylbenzoyl)amino]benzoic acid Synonym
- 4-(2-Methylbenzoylamino)-2-methylbenzoic acid Synonym
- 2-Methyl-4-(2-methylbenzamido)benzoic acid Synonym
- 2-Methyl-4-(2-methylbenzamido)benzoicacid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 269.30 g/mol | CAS Common Chemistry |
| 269.3 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 |
| 3.2539 | RDKit | |
| Molar Refractivity | 77.27050000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 269.10519334 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 269.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H15NO3.
