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Molecule
Inabenfide
CAS: 82211-24-3 · C19H15ClN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 82211-24-3
- Molecular Formula
- C19H15ClN2O2
- Molecular Mass
- 338.79 g/mol
Identifiers
CAS Registry Number
82211-24-3
SMILES
O=C(Nc1ccc(Cl)cc1C(O)c1ccccc1)c1ccncc1
InChI Key
PFDCOZXELJAUTR-UHFFFAOYSA-N
InChI
InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24)
Names and Synonyms
- Inabenfide Synonym
- 4-Pyridinecarboxamide, N-[4-chloro-2-(hydroxyphenylmethyl)phenyl]- Synonym
- N-[4-Chloro-2-(hydroxyphenylmethyl)phenyl]-4-pyridinecarboxamide Synonym
- Inabenfide Synonym
- Seritard Synonym
- CGR 811 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 338.79 g/mol | CAS Common Chemistry |
| 338.79400000000004 g/mol | RDKit | |
| 338.794 g/mol | RDKit | |
| 338.791 g/mol | chempirical lib | |
| Canonical SMILES | O=C(NC1=CC=C(Cl)C=C1C(O)C=2C=CC=CC2)C=3C=CN=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C19H15ClN2O2/c20-15-6-7-17(22-19(24)14-8-10-21-11-9-14)16(12-15)18(23)13-4-2-1-3-5-13/h1-12,18,23H,(H,22,24) | CAS Common Chemistry |
| InChI Key | InChIKey=PFDCOZXELJAUTR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 211 °C | CAS Common Chemistry |
| Name | Inabenfide | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 62.22 Ų | RDKit |
| 61.69 Ų | chempirical lib | |
| LogP | 4.069000000000003 | RDKit |
| 4.069 | RDKit | |
| Molar Refractivity | 94.14600000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0526 | RDKit |
| 0.05 | chempirical lib | |
| Exact Mass | 338.0822054 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 338.79 g/mol. Edit any field — others recompute live.
