Back to Search
Molecule
2-Methoxy-3-Nitro-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine
CAS: 1083168-94-8 · C12H17BN2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1083168-94-8
- Molecular Formula
- C12H17BN2O5
- Molecular Mass
- 280.09 g/mol
Identifiers
CAS Registry Number
1083168-94-8
SMILES
COc1ncc(B2OC(C)(C)C(C)(C)O2)cc1[N+](=O)[O-]
InChI Key
XWXOPFXUTOQOSM-UHFFFAOYSA-N
InChI
InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3
Names and Synonyms
- 2-Methoxy-3-Nitro-5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Pyridine Synonym
- Pyridine, 2-methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 280.09 g/mol | CAS Common Chemistry |
| 280.089 g/mol | RDKit | |
| 280.123052044 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CN=C1OC)B2OC(C)(C)C(O2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H17BN2O5/c1-11(2)12(3,4)20-13(19-11)8-6-9(15(16)17)10(18-5)14-7-8/h6-7H,1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XWXOPFXUTOQOSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Methoxy-3-nitro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 83.72 Ų | RDKit |
| 78.35 Ų | chempirical lib | |
| LogP | 1.2975999999999994 | RDKit |
| 1.2976 | RDKit | |
| Molar Refractivity | 73.15940000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5833 | RDKit |
| 0.58 | chempirical lib | |
| Exact Mass | 280.087 g/mol | chempirical lib |
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
Convert
Quick conversion
MW = 280.09 g/mol. Edit any field — others recompute live.
