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Molecule
3-Pyridinecarboxamide, Hydriodide (1:1)
CAS: 3726-23-6 · C6H7IN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3726-23-6
- Molecular Formula
- C6H7IN2O
- Molecular Mass
- 250.04 g/mol
Identifiers
CAS Registry Number
3726-23-6
SMILES
I.N=C(O)c1cccnc1
InChI Key
ITWGXEQHZZFQES-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O.HI/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H
Names and Synonyms
- 3-Pyridinecarboxamide, Hydriodide (1:1) Systematic Name
- 3-Pyridinecarboxamide, hydriodide (1:1) Synonym
- Nicotinamide, monohydriodide Synonym
- 3-Pyridinecarboxamide, monohydriodide Synonym
- Nicotinamide hydriodide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 250.04 g/mol | CAS Common Chemistry |
| 250.03900000000002 g/mol | RDKit | |
| 250.039 g/mol | RDKit | |
| Canonical SMILES | I.O=C(N)C=1C=NC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O.HI/c7-6(9)5-2-1-3-8-4-5;/h1-4H,(H2,7,9);1H | CAS Common Chemistry |
| InChI Key | InChIKey=ITWGXEQHZZFQES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 223-226 °C | CAS Common Chemistry |
| Name | 3-Pyridinecarboxamide, hydriodide (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 56.97 Ų | RDKit |
| LogP | 1.58297 | RDKit |
| 1.583 | RDKit | |
| Molar Refractivity | 49.10950000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 249.960310844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 250.04 g/mol. Edit any field — others recompute live.
