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5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Indolin-2-One
CAS: 837392-64-0 | C14H18BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
837392-64-0
Molecular Formula:
C14H18BNO3
Molecular Mass:
259.11 g/mol
Names and Synonyms:
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Indolin-2-One
2H-Indol-2-one, 1,3-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-
1,3-Dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-2-one
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2H-indol-2-one
5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one
2-(Oxindole-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
1,3-Dihydroindol-2-one-5-boronicacidpinacolester
Identifiers:
SMILES:
CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C
InChI:
InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11/h5-7H,8H2,1-4H3,(H,16,17)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 259.11 g/mol | CAS Common Chemistry |
| 259.114 g/mol | RDKit | |
| 259.137973836 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2C1)B3OC(C)(C)C(O3)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18BNO3/c1-13(2)14(3,4)19-15(18-13)10-5-6-11-9(7-10)8-12(17)16-11/h5-7H,8H2,1-4H3,(H,16,17) | CAS Common Chemistry |
| InChI Key | InChIKey=BXFPTCYBFJOZHJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 47.56 Ų | RDKit |
| LogP | 1.4803999999999997 | RDKit |
| Molar Refractivity | 74.49170000000004 | RDKit |
