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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
Names and Synonyms:
Iothalamic Acid
Benzoic acid, 3-(acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]-
Isophthalamic acid, 5-acetamido-2,4,6-triiodo-N-methyl-
3-(Acetylamino)-2,4,6-triiodo-5-[(methylamino)carbonyl]benzoic acid
MI 216
5-Acetamido-2,4,6-triiodo-N-methylisophthalamic acid
5-Acetylamino-2,4,6-triiodo-N-methyl-3-isophthalamic acid
Iothalamic acid
Methalamic acid
Iotalamic acid
Cysto Conray II
3-Acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid
Identifiers:
SMILES:
CN=C(O)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
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)
Key Properties
Melting Point
>300 °C (decomp)
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 | 613.92 g/mol | CAS Common Chemistry |
| 613.9150000000002 g/mol | RDKit | |
| 613.769650768 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 |
| Molar Refractivity | 102.03990000000003 | RDKit |
