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Molecule
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Picolinonitrile
CAS: 741709-63-7 · C12H15BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 741709-63-7
- Molecular Formula
- C12H15BN2O2
- Molecular Mass
- 230.08 g/mol
Identifiers
CAS Registry Number
741709-63-7
SMILES
CC1(C)OB(c2ccc(C#N)nc2)OC1(C)C
InChI Key
IXTBQKLZPOYJFJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h5-6,8H,1-4H3
Names and Synonyms
- 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Picolinonitrile Synonym
- 2-Pyridinecarbonitrile, 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinecarbonitrile Synonym
- 2-Cyano-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- (2-Cyanopyridin-5-yl)boronic acid pinacol ester Synonym
- 5-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)pyridine-2-carbonitrile Synonym
- 6-Cyano-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
- 2-(2-Cyanopyridin-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile Synonym
- 2-Cyanopyridine-5-boronic acid pinacol ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.08 g/mol | CAS Common Chemistry |
| 230.076 g/mol | RDKit | |
| 230.12265812 g/mol | RDKit | |
| Canonical SMILES | N#CC1=NC=C(C=C1)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H15BN2O2/c1-11(2)12(3,4)17-13(16-11)9-5-6-10(7-14)15-8-9/h5-6,8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXTBQKLZPOYJFJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)picolinonitrile | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.14 Ų | RDKit |
| LogP | 1.2524799999999998 | RDKit |
| 1.2525 | RDKit | |
| Molar Refractivity | 64.66800000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 230.074 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 230.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15BN2O2.
