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Molecule
(±)-Iopanoic Acid
CAS: 96-83-3 · C11H12I3NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 96-83-3
- Molecular Formula
- C11H12I3NO2
- Molecular Mass
- 570.93 g/mol
Identifiers
CAS Registry Number
96-83-3
SMILES
CCC(Cc1c(I)cc(I)c(N)c1I)C(=O)O
InChI Key
OIRFJRBSRORBCM-UHFFFAOYSA-N
InChI
InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17)
Names and Synonyms
- (±)-Iopanoic Acid Common Name
- Benzenepropanoic acid, 3-amino-α-ethyl-2,4,6-triiodo- Synonym
- Hydrocinnamic acid, 3-amino-α-ethyl-2,4,6-triiodo- Synonym
- 3-Amino-α-ethyl-2,4,6-triiodobenzenepropanoic acid Synonym
- 3-Amino-α-ethyl-2,4,6-triiodohydrocinnamic acid Synonym
- 2-(3-Amino-2,4,6-triiodobenzyl)butyric acid Synonym
- 3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropanoic acid Synonym
- Copanoic Synonym
- 2-Ethyl-3-(3-amino-2,4,6-triiodophenyl)propionic acid Synonym
- Iodopanic acid Synonym
- Iodopanoic acid Synonym
- Iopanoic acid Synonym
- Jopagnost Synonym
- Telepaque Synonym
- α-Ethyl-β-(3-amino-2,4,6-triiodophenyl)propionic acid Synonym
- 3-(3-Amino-2,4,6-triiodophenyl)-2-ethylpropionic acid Synonym
- Colepax Synonym
- Iopanoicum Synonym
- Cholevid Synonym
- Iopagnost Synonym
- Bilijodon Synonym
- Choladine Synonym
- Cistobil Synonym
- (±)-Iopanoic acid Synonym
- NSC 41706 Synonym
- 2-[(5-Amino-2,4,6-triiodophenyl)methyl]butanoic acid Synonym
- 2-[(3-Amino-2,4,6-triiodophenyl)methyl]butanoic acid Synonym
- 2-(3-Amino-2,4,6-triiodobenzyl)butanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 570.93 g/mol | CAS Common Chemistry |
| 570.9340000000001 g/mol | RDKit | |
| 570.934 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(CC=1C(I)=CC(I)=C(N)C1I)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H12I3NO2/c1-2-5(11(16)17)3-6-7(12)4-8(13)10(15)9(6)14/h4-5H,2-3,15H2,1H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=OIRFJRBSRORBCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155.2 °C | CAS Common Chemistry |
| Name | (±)-Iopanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 3.7359000000000018 | RDKit |
| 3.7359 | RDKit | |
| Molar Refractivity | 94.12620000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 570.8002226240001 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 = 570.93 g/mol. Edit any field — others recompute live.
