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Molecule
Nicotinanilide
CAS: 1752-96-1 · C12H10N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1752-96-1
- Molecular Formula
- C12H10N2O
- Molecular Mass
- 198.22 g/mol
Identifiers
CAS Registry Number
1752-96-1
SMILES
OC(=Nc1ccccc1)c1cccnc1
InChI Key
NYQXIOZBHWFCBU-UHFFFAOYSA-N
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)
Names and Synonyms
- Nicotinanilide Common Name
- 3-Pyridinecarboxamide, N-phenyl- Synonym
- Nicotinanilide Synonym
- N-Phenyl-3-pyridinecarboxamide Synonym
- N-Phenylnicotinamide Synonym
- 3-Pyridylcarboxanilide Synonym
- 3-Phenylaminocarbonylpyridine Synonym
- NSC 108206 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.22 g/mol | CAS Common Chemistry |
| 198.225 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 |
| 45.48 Ų | RDKit | |
| 44.95 Ų | chempirical lib | |
| LogP | 2.7179 | RDKit |
| Molar Refractivity | 59.504800000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 198.07931294 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.
External Resources
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MW = 198.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10N2O.
