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2-Nitrophenyl Β-D-Glucopyranoside
CAS: 2816-24-2 | C12H15NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2816-24-2
Molecular Formula:
C12H15NO8
Molecular Mass:
301.25 g/mol
Names and Synonyms:
2-Nitrophenyl Β-D-Glucopyranoside
β-D-Glucopyranoside, 2-nitrophenyl
Glucopyranoside, o-nitrophenyl, β-D-
2-Nitrophenyl β-D-glucopyranoside
o-Nitrophenyl β-glucoside
o-Nitrophenyl β-D-glucopyranoside
2-Nitrophenyl β-D-glucoside
o-Nitrophenyl β-D-glucoside
NSC 1947
Identifiers:
SMILES:
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
InChI:
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Key Properties
Melting Point
140-141 °C
CAS Common Chemistry
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 | 301.25 g/mol | CAS Common Chemistry |
| 301.251 g/mol | RDKit | |
| 301.07976644 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OC2OC(CO)C(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-4-2-1-3-6(7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=KUWPCJHYPSUOFW-RMPHRYRLSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | 2-Nitrophenyl β-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 142.52 Ų | RDKit |
| LogP | -1.2265000000000004 | RDKit |
| Molar Refractivity | 67.49160000000003 | RDKit |
