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Molecule
N-(5-Bromo-3-Methyl-2-Pyridinyl)-N-Methylbenzamide
CAS: 446299-80-5 · C14H13BrN2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 446299-80-5
- Molecular Formula
- C14H13BrN2O
- Molecular Mass
- 305.17 g/mol
Identifiers
CAS Registry Number
446299-80-5
SMILES
Cc1cc(Br)cnc1N(C)C(=O)c1ccccc1
InChI Key
CSOQEDDCMIREKI-UHFFFAOYSA-N
InChI
InChI=1S/C14H13BrN2O/c1-10-8-12(15)9-16-13(10)17(2)14(18)11-6-4-3-5-7-11/h3-9H,1-2H3
Names and Synonyms
- N-(5-Bromo-3-Methyl-2-Pyridinyl)-N-Methylbenzamide Common Name
- Benzamide, N-(5-bromo-3-methyl-2-pyridinyl)-N-methyl- Synonym
- N-(5-Bromo-3-methyl-2-pyridinyl)-N-methylbenzamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 305.17 g/mol | CAS Common Chemistry |
| 305.175 g/mol | RDKit | |
| Canonical SMILES | O=C(C=1C=CC=CC1)N(C2=NC=C(Br)C=C2C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H13BrN2O/c1-10-8-12(15)9-16-13(10)17(2)14(18)11-6-4-3-5-7-11/h3-9H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CSOQEDDCMIREKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-(5-Bromo-3-methyl-2-pyridinyl)-N-methylbenzamide | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 33.2 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 3.429120000000002 | RDKit |
| 3.4291 | RDKit | |
| Molar Refractivity | 75.84950000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 304.021125136 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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140
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40
20
0 ppm
| 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 = 305.17 g/mol. Edit any field — others recompute live.
