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Nicotinanilide
CAS: 1752-96-1 | C12H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1752-96-1
Molecular Formula:
C12H10N2O
Molecular Mass:
198.22 g/mol
Names and Synonyms:
Nicotinanilide
3-Pyridinecarboxamide, N-phenyl-
Nicotinanilide
N-Phenyl-3-pyridinecarboxamide
N-Phenylnicotinamide
3-Pyridylcarboxanilide
3-Phenylaminocarbonylpyridine
NSC 108206
Identifiers:
SMILES:
OC(=Nc1ccccc1)c1cccnc1
InChI:
InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15)
Key Properties
Melting Point
124-126 °C
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 | 198.22 g/mol | CAS Common Chemistry |
| 198.225 g/mol | RDKit | |
| 198.07931294 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=CC1)C=2C=NC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H10N2O/c15-12(10-5-4-8-13-9-10)14-11-6-2-1-3-7-11/h1-9H,(H,14,15) | CAS Common Chemistry |
| InChI Key | InChIKey=NYQXIOZBHWFCBU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 124-126 °C | CAS Common Chemistry |
| Name | Nicotinanilide | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| LogP | 2.7179 | RDKit |
| Molar Refractivity | 59.504800000000024 | RDKit |
