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Molecule
Diatrizoate
CAS: 117-96-4 · C11H9I3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 117-96-4
- Molecular Formula
- C11H9I3N2O4
- Molecular Mass
- 613.92 g/mol
Identifiers
CAS Registry Number
117-96-4
SMILES
CC(O)=Nc1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
InChI Key
YVPYQUNUQOZFHG-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)
Names and Synonyms
- Diatrizoate Common Name
- Benzoic acid, 3,5-bis(acetylamino)-2,4,6-triiodo- Synonym
- Benzoic acid, 3,5-diacetamido-2,4,6-triiodo- Synonym
- 3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid Synonym
- Amidotrizoic acid Synonym
- Diatrizoate Synonym
- Diatrizoic acid Synonym
- 2,4,6-Triiodo-3,5-diacetamidobenzoic acid Synonym
- Odiston Synonym
- Urografin acid Synonym
- Urotrast Synonym
- 3,5-Diacetamido-2,4,6-triiodobenzoic acid Synonym
- Urogranoic acid Synonym
- NSC 262168 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 613.92 g/mol | CAS Common Chemistry |
| 613.9150000000002 g/mol | RDKit | |
| 613.915 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(I)=C(NC(=O)C)C(I)=C(NC(=O)C)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=YVPYQUNUQOZFHG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C | CAS Common Chemistry |
| Name | Diatrizoate | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 102.48 Ų | RDKit |
| LogP | 4.414400000000001 | RDKit |
| 4.4144 | RDKit | |
| Molar Refractivity | 102.34790000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 613.769650768 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
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MW = 613.92 g/mol. Edit any field — others recompute live.
