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Molecule
N-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Acetamide
CAS: 1220220-21-2 · C13H19BN2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1220220-21-2
- Molecular Formula
- C13H19BN2O3
- Molecular Mass
- 262.12 g/mol
Identifiers
CAS Registry Number
1220220-21-2
SMILES
CC(O)=Nc1cc(B2OC(C)(C)C(C)(C)O2)ccn1
InChI Key
LXSZMGQQXZXQKX-UHFFFAOYSA-N
InChI
InChI=1S/C13H19BN2O3/c1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17)
Names and Synonyms
- N-[4-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridin-2-Yl]Acetamide Synonym
- Acetamide, N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]- Synonym
- N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]acetamide Synonym
- N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide Synonym
- N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]acetamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 262.12 g/mol | CAS Common Chemistry |
| 262.11799999999994 g/mol | RDKit | |
| 262.148872868 g/mol | RDKit | |
| 262.118 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=NC=CC(=C1)B2OC(C)(C)C(O2)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C13H19BN2O3/c1-9(17)16-11-8-10(6-7-15-11)14-18-12(2,3)13(4,5)19-14/h6-8H,1-5H3,(H,15,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=LXSZMGQQXZXQKX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]acetamide | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.94000000000001 Ų | RDKit |
| 63.94 Ų | RDKit | |
| 63.41 Ų | chempirical lib | |
| LogP | 1.9887 | RDKit |
| 2.05 | chempirical lib | |
| Molar Refractivity | 75.35080000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5385 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 262.116 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 262.12 g/mol. Edit any field — others recompute live.
