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Molecule
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
Identifiers
CAS Registry Number
1949-45-7
SMILES
CC(=O)N(C)c1c(I)c(N=C(C)O)c(I)c(C(=O)O)c1I
InChI Key
GGGDNPWHMNJRFN-UHFFFAOYSA-N
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)
Names and Synonyms
- Metrizoate Common Name
- Benzoic acid, 3-(acetylamino)-5-(acetylmethylamino)-2,4,6-triiodo- Synonym
- Benzoic acid, 3-acetamido-2,4,6-triiodo-5-(N-methylacetamido)- Synonym
- 3-(Acetylamino)-5-(acetylmethylamino)-2,4,6-triiodobenzoic acid Synonym
- 3,5-Diacetamido-N-methyl-2,4,6-triiodobenzoic acid Synonym
- Metrizoic acid Synonym
- Metrizoate Synonym
- 3-Acetamido-5-[acetyl(methyl)amino]-2,4,6-triiodobenzoic acid Synonym
- 3-Acetamido-2,4,6-triiodo-5-(N-methylacetamido)benzoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 627.94 g/mol | CAS Common Chemistry |
| 627.9420000000001 g/mol | RDKit | |
| 627.942 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 |
| 89.97 Ų | chempirical lib | |
| LogP | 3.789200000000002 | RDKit |
| 3.7892 | RDKit | |
| 3.61 | chempirical lib | |
| Molar Refractivity | 106.03410000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 627.785300832 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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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.
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MW = 627.94 g/mol. Edit any field — others recompute live.
