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2-Pyridinecarboxamide
CAS: 1452-77-3 | C6H6N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1452-77-3
Molecular Formula:
C6H6N2O
Molecular Mass:
122.13 g/mol
Names and Synonyms:
2-Pyridinecarboxamide
2-Pyridinecarboxamide
Picolinamide
α-Picolinic acid amide
α-Pyridinecarboxamide
Picolinoylamide
2-Carbamoylpyridine
Picolinic acid amide
α-(Aminocarbonyl)pyridine
α-Picolinamide
NSC 524473
Pyridine-2-carboxamide
Identifiers:
SMILES:
N=C(O)c1ccccn1
InChI:
InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9)
Key Properties
Boiling Point
143 °C
CAS Common Chemistry
Melting Point
110 °C (decomp)
CAS Common Chemistry
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 | 122.13 g/mol | CAS Common Chemistry |
| 122.12699999999997 g/mol | RDKit | |
| 122.048012812 g/mol | RDKit | |
| Boiling Point | 143 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(N)C1=NC=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2O/c7-6(9)5-3-1-2-4-8-5/h1-4H,(H2,7,9) | CAS Common Chemistry |
| InChI Key | InChIKey=IBBMAWULFFBRKK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110 °C (decomp) | CAS Common Chemistry |
| Name | 2-Pyridinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.9649699999999999 | RDKit |
| Molar Refractivity | 33.694500000000005 | RDKit |
