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Molecule
Clonixin
CAS: 17737-65-4 · C13H11ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 17737-65-4
- Molecular Formula
- C13H11ClN2O2
- Molecular Mass
- 262.70 g/mol
Identifiers
CAS Registry Number
17737-65-4
SMILES
Cc1c(Cl)cccc1Nc1ncccc1C(=O)O
InChI Key
CLOMYZFHNHFSIQ-UHFFFAOYSA-N
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)
Names and Synonyms
- Clonixin Synonym
- 3-Pyridinecarboxylic acid, 2-[(3-chloro-2-methylphenyl)amino]- Synonym
- Nicotinic acid, 2-(3-chloro-o-toluidino)- Synonym
- 2-[(3-Chloro-2-methylphenyl)amino]-3-pyridinecarboxylic acid Synonym
- 2-(3-Chloro-2-methylanilino)nicotinic acid Synonym
- Clonixin Synonym
- Chlonixin Synonym
- 2-(2-Methyl-3-chloroanilino)nicotinic acid Synonym
- 2-(2′-Methyl-3′-chloro)-anilinonicotinic acid Synonym
- Sch 10304 Synonym
- Clonixic acid Synonym
- Clonixine Synonym
- 2-(3-Chloro-2-methylanilino)-3-pyridinecarboxylic acid Synonym
- CBA 93626 Synonym
- NSC 335505 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.70 g/mol | CAS Common Chemistry |
| 262.69599999999997 g/mol | RDKit | |
| 262.696 g/mol | RDKit | |
| 262.693 g/mol | chempirical lib | |
| 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 |
| 61.69 Ų | chempirical lib | |
| LogP | 3.485220000000001 | RDKit |
| 3.4852 | RDKit | |
| Molar Refractivity | 70.66800000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0769 | RDKit |
| 0.08 | chempirical lib | |
| Exact Mass | 262.050905272 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
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MW = 262.70 g/mol. Edit any field — others recompute live.
