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Pyridinium, 1-Ethyl-4-(Methoxycarbonyl)-, Iodide (1:1)
CAS: 1199-65-1 | C9H12INO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1199-65-1
Molecular Formula:
C9H12INO2
Molecular Mass:
293.10 g/mol
Names and Synonyms:
Pyridinium, 1-Ethyl-4-(Methoxycarbonyl)-, Iodide (1:1)
Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide (1:1)
Pyridinium, 4-carboxy-1-ethyl-, iodide, methyl ester
Pyridinium, 1-ethyl-4-(methoxycarbonyl)-, iodide
4-Carboxy-1-ethylpyridinium iodide, methyl ester
N-Ethyl-4-carbomethoxypyridinium iodide
1-Ethyl-4-carbomethoxypyridinium iodide
1-Ethyl-4-(methoxycarbonyl)pyridinium iodide
Identifiers:
SMILES:
CC[n+]1ccc(C(=O)OC)cc1.[I-]
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
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 | 293.10 g/mol | CAS Common Chemistry |
| 293.104 g/mol | RDKit | |
| 292.991276624 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 |
| Molar Refractivity | 43.65050000000003 | RDKit |
