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Clonixin
CAS: 17737-65-4 | C13H11ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17737-65-4
Molecular Formula:
C13H11ClN2O2
Molecular Mass:
262.70 g/mol
Names and Synonyms:
Clonixin
3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]-
Nicotinic acid, 2-(3-chloro-o-toluidino)-
2-[(3-Chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid
2-(3-Chloro-2-methylanilino)nicotinic acid
Clonixin
Chlonixin
2-(2-Methyl-3-chloroanilino)nicotinic acid
2-(2′-Methyl-3′-chloro)-anilinonicotinic acid
Sch 10304
Clonixic acid
Clonixine
2-(3-Chloro-2-methylanilino)-3-pyridinecarboxylic acid
CBA 93626
NSC 335505
Identifiers:
SMILES:
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
InChI:
InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18)
Key Properties
Melting Point
234 °C
CAS Common Chemistry
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 | 262.70 g/mol | CAS Common Chemistry |
| 262.69599999999997 g/mol | RDKit | |
| 262.050905272 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Clonixin | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C1=CC=CN=C1NC=2C=CC=C(Cl)C2C | CAS Common Chemistry |
| InChI | InChI=1S/C13H11ClN2O2/c1-8-10(14)5-2-6-11(8)16-12-9(13(17)18)4-3-7-15-12/h2-7H,1H3,(H,15,16)(H,17,18) | CAS Common Chemistry |
| InChI Key | InChIKey=CLOMYZFHNHFSIQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 234 °C | CAS Common Chemistry |
| Name | Clonixin | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 62.22 Ų | RDKit |
| LogP | 3.485220000000001 | RDKit |
| Molar Refractivity | 70.66800000000002 | RDKit |
