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Molecule
Acetrizoic Acid
CAS: 85-36-9 · C9H6I3NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 85-36-9
- Molecular Formula
- C9H6I3NO3
- Molecular Mass
- 556.86 g/mol
Identifiers
CAS Registry Number
85-36-9
SMILES
CC(O)=Nc1c(I)cc(I)c(C(=O)O)c1I
InChI Key
GNOGSFBXBWBTIG-UHFFFAOYSA-N
InChI
InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16)
Names and Synonyms
- Acetrizoic Acid Common Name
- Benzoic acid, 3-(acetylamino)-2,4,6-triiodo- Synonym
- Benzoic acid, 3-acetamido-2,4,6-triiodo- Synonym
- 3-(Acetylamino)-2,4,6-triiodobenzoic acid Synonym
- 3-Acetamido-2,4,6-triiodobenzoic acid Synonym
- 2,4,6-Triiodo-3-acetamidobenzoic acid Synonym
- Acetrizoic acid Synonym
- Urokon Synonym
- 3-Acetylamino-2,4,6-triiodobenzoic acid Synonym
- Opacaron Synonym
- Urokonic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Acetrizoic acid | CAS Common Chemistry |
| Molecular Mass | 556.86 g/mol | CAS Common Chemistry |
| 556.863 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=1C(I)=CC(I)=C(NC(=O)C)C1I | CAS Common Chemistry |
| InChI | InChI=1S/C9H6I3NO3/c1-3(14)13-8-5(11)2-4(10)6(7(8)12)9(15)16/h2H,1H3,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=GNOGSFBXBWBTIG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 280-280.5 °C (decomp) | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 3.8065000000000007 | RDKit |
| 3.8065 | RDKit | |
| Molar Refractivity | 86.95010000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 556.7481870519999 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 |
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200 ppm
180
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| 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 = 556.86 g/mol. Edit any field — others recompute live.
