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Molecule
Isonicotinamide
CAS: 1453-82-3 · C6H6N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1453-82-3
- Molecular Formula
- C6H6N2O
- Molecular Mass
- 122.13 g/mol
Identifiers
CAS Registry Number
1453-82-3
SMILES
NC(=O)c1ccncc1
InChI Key
VFQXVTODMYMSMJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9)
Names and Synonyms
- Isonicotinamide Synonym
- 4-Pyridinecarboxamide Synonym
- Isonicotinamide Synonym
- Isonicotinic acid amide Synonym
- γ-Pyridinecarboxamide Synonym
- 4-Carbamoylpyridine Synonym
- 4-(Aminocarbonyl)pyridine Synonym
- Isoniacinamide Synonym
- 4-Amidopyridine Synonym
- NSC 82353 Synonym
- Pyridine-4-carbamide Synonym
- 4-Pyridinecarboxylic acid amide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999997 g/mol | RDKit | |
| 122.127 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isonicotinamide | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C=1C=CN=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=VFQXVTODMYMSMJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 155-157 °C | CAS Common Chemistry |
| Name | Isonicotinamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.980000000000004 Ų | RDKit |
| 55.98 Ų | RDKit | |
| 55.45 Ų | chempirical lib | |
| LogP | 0.18049999999999994 | RDKit |
| 0.1805 | RDKit | |
| Molar Refractivity | 32.7549 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 122.048012812 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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120
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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.
External Resources
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MW = 122.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2O.
