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Molecule
Iothalamic Acid
CAS: 2276-90-6 · C11H9I3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2276-90-6
- Molecular Formula
- C11H9I3N2O4
- Molecular Mass
- 613.92 g/mol
Identifiers
CAS Registry Number
2276-90-6
SMILES
CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
InChI Key
UXIGWFXRQKWHHA-UHFFFAOYSA-N
InChI
InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20)
Names and Synonyms
- Iothalamic Acid Common Name
- Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]- Synonym
- Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl- Synonym
- 3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid Synonym
- MI 216 Synonym
- 5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid Synonym
- 5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid Synonym
- Iothalamic acid Synonym
- Methalamic acid Synonym
- Iotalamic acid Synonym
- Cysto Conray II Synonym
- 3-Acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid 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)C1=C(I)C(NC(=O)C)=C(I)C(C(=O)NC)=C1I | CAS Common Chemistry |
| InChI | InChI=1S/C11H9I3N2O4/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20/h1-2H3,(H,15,18)(H,16,17)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=UXIGWFXRQKWHHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >300 °C (decomp) | CAS Common Chemistry |
| Name | Iothalamic acid | 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 | 3.7409000000000017 | RDKit |
| 3.7409 | RDKit | |
| Molar Refractivity | 102.03990000000003 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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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.
External Resources
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MW = 613.92 g/mol. Edit any field — others recompute live.
