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Molecule
Pyridinium, 1-Ethyl-4-(Methoxycarbonyl)-, Iodide (1:1)
CAS: 1199-65-1 · C9H12INO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1199-65-1
- Molecular Formula
- C9H12INO2
- Molecular Mass
- 293.10 g/mol
Identifiers
CAS Registry Number
1199-65-1
SMILES
CC[n+]1ccc(C(=O)OC)cc1.[I-]
InChI Key
NGEAJXXGUZQCPN-UHFFFAOYSA-M
InChI
InChI=1S/C9H12NO2.HI/c1-3-10-6-4-8(5-7-10)9(11)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1
Names and Synonyms
- Pyridinium, 1-Ethyl-4-(Methoxycarbonyl)-, Iodide (1:1) Systematic Name
- Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide (1:1) Synonym
- Pyridinium, 4-carboxy-1-ethyl-, iodide, methyl ester Synonym
- Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide Synonym
- 4-Carboxy-1-ethylpyridinium iodide, methyl ester Synonym
- N-Ethyl-4-carbomethoxypyridinium iodide Synonym
- 1-Ethyl-4-carbomethoxypyridinium iodide Synonym
- 1-Ethyl-4-(methoxycarbonyl)pyridinium iodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 293.10 g/mol | CAS Common Chemistry |
| 293.104 g/mol | RDKit | |
| Canonical SMILES | [I-].O=C(OC)C1=CC=[N+](C=C1)CC | CAS Common Chemistry |
| InChI | InChI=1S/C9H12NO2.HI/c1-3-10-6-4-8(5-7-10)9(11)12-2;/h4-7H,3H2,1-2H3;1H/q+1;/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=NGEAJXXGUZQCPN-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.18 Ų | RDKit |
| LogP | -2.215399999999997 | RDKit |
| -2.2154 | RDKit | |
| Molar Refractivity | 43.65050000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 292.991276624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 293.10 g/mol. Edit any field — others recompute live.
