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Molecule
5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Indolin-2-One
CAS: 837392-64-0 · C14H18BNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 837392-64-0
- Molecular Formula
- C14H18BNO3
- Molecular Mass
- 259.114 g/mol
Identifiers
CAS Registry Number
837392-64-0
SMILES
CC1(C)OB(c2ccc3c(c2)CC(=O)N3)OC1(C)C
InChI Key
BXFPTCYBFJOZHJ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-(4,4,5,5-Tetramethyl-1,3,2-Dioxaborolan-2-Yl)Indolin-2-One Synonym
- 2H-Indol-2-one, 1,3-dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)- Synonym
- 1,3-Dihydro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2H-indol-2-one Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-dihydro-2H-indol-2-one Synonym
- 5-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indolin-2-one Synonym
- 2-(Oxindole-5-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane Synonym
- 1,3-Dihydroindol-2-one-5-boronicacidpinacolester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 259.114 g/mol | RDKit |
| 259.137973836 g/mol | RDKit | |
| 259.112 g/mol | chempirical lib | |
| 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 |
| 1.4804 | RDKit | |
| Molar Refractivity | 74.49170000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 259.11 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 259.11 g/mol. Edit any field — others recompute live.
