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Molecule
Lodoxamide
CAS: 53882-12-5 · C11H6ClN3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53882-12-5
- Molecular Formula
- C11H6ClN3O6
- Molecular Mass
- 311.64 g/mol
Identifiers
CAS Registry Number
53882-12-5
SMILES
N#Cc1cc(NC(=O)C(=O)O)c(Cl)c(NC(=O)C(=O)O)c1
InChI Key
RVGLGHVJXCETIO-UHFFFAOYSA-N
InChI
InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21)
Names and Synonyms
- Lodoxamide Synonym
- Acetic acid, 2,2′-[(2-chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxo- Synonym
- 2,2′-[(2-Chloro-5-cyano-1,3-phenylene)diimino]bis[2-oxoacetic acid] Synonym
- Lodoxamide Synonym
- Thilomide Synonym
- 2,2′-((2-chloro-5-cyano-1,3-phenylene)bis(azanediyl))bis(2-oxoacetic acid) Synonym
- 2-[2-Chloro-5-cyano-3-(oxaloamino)anilino]-2-oxoacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 311.64 g/mol | CAS Common Chemistry |
| 311.63700000000006 g/mol | RDKit | |
| 311.637 g/mol | RDKit | |
| 311.634 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Lodoxamide | CAS Common Chemistry |
| Canonical SMILES | N#CC=1C=C(NC(=O)C(=O)O)C(Cl)=C(C1)NC(=O)C(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C11H6ClN3O6/c12-7-5(14-8(16)10(18)19)1-4(3-13)2-6(7)15-9(17)11(20)21/h1-2H,(H,14,16)(H,15,17)(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=RVGLGHVJXCETIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 212 °C (decomp) | CAS Common Chemistry |
| Name | Lodoxamide | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 156.59 Ų | RDKit |
| 144.8 Ų | chempirical lib | |
| LogP | 0.25787999999999983 | RDKit |
| 0.2579 | RDKit | |
| Molar Refractivity | 68.69800000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 310.9945125919999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 311.64 g/mol. Edit any field — others recompute live.
