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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 Weight:
198.225 g/mol
Names and Synonyms:
Nicotinanilide
NSC 108206
N-Phenyl-3-pyridinecarboxamide
3-Pyridinecarboxamide, N-phenyl-
N-Phenylnicotinamide
Nicotinanilide
3-Phenylaminocarbonylpyridine
3-Pyridylcarboxanilide
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)
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 198.225 g/mol | RDKit |
| Exact | Exact Molecular Weight | 198.07931294 g/mol | RDKit |
| Heavy | Heavy Atom Count | 15 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 2 count | RDKit |
| Topological | Topological Polar Surface Area | 45.480000000000004 Ų | RDKit |
| Physical Properties | LogP | 2.7179 | RDKit |
| molecular_mass | 198.22 g/mol | Legacy Database | |
| cas-canonical-smile | O=C(NC=1C=CC=CC1)C=2C=NC=CC2 | Legacy Database | |
| cas-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) | Legacy Database | |
| cas-inchi-key | InChIKey=NYQXIOZBHWFCBU-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 124-126 °C | Legacy Database | |
| cas-name | Nicotinanilide | Legacy Database | |
| Molar | Molar Refractivity | 59.504800000000024 | RDKit |
