Back to Search
Metrizoate
CAS: 1949-45-7 | C12H11I3N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1949-45-7
Molecular Formula:
C12H11I3N2O4
Molecular Mass:
627.94 g/mol
Names and Synonyms:
Metrizoate
Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo-
Benzoic acid, 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)-
3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid
3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic acid
Metrizoic acid
Metrizoate
3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid
3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid
Identifiers:
SMILES:
CC(=O)N(C)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
InChI:
InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21)
Key Properties
Melting Point
281.5 °C
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 | 627.94 g/mol | CAS Common Chemistry |
| 627.9420000000001 g/mol | RDKit | |
| 627.785300832 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=C(I)C(NC(=O)C)=C(I)C(=C1I)N(C(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H11I3N2O4/c1-4(18)16-10-7(13)6(12(20)21)8(14)11(9(10)15)17(3)5(2)19/h1-3H3,(H,16,18)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=GGGDNPWHMNJRFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 281.5 °C | CAS Common Chemistry |
| Name | Metrizoate | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 90.2 Ų | RDKit |
| LogP | 3.789200000000002 | RDKit |
| Molar Refractivity | 106.03410000000004 | RDKit |
