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Molecule
P-Nitrophenyl Β-D-Glucopyranoside
CAS: 2492-87-7 · C12H15NO8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2492-87-7
- Molecular Formula
- C12H15NO8
- Molecular Mass
- 301.25 g/mol
Identifiers
CAS Registry Number
2492-87-7
SMILES
O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
InChI Key
IFBHRQDFSNCLOZ-RMPHRYRLSA-N
InChI
InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1
Names and Synonyms
- P-Nitrophenyl Β-D-Glucopyranoside Synonym
- β-D-Glucopyranoside, 4-nitrophenyl Synonym
- Glucopyranoside, p-nitrophenyl, β-D- Synonym
- 4-Nitrophenyl β-D-glucopyranoside Synonym
- p-Nitrophenyl β-glucoside Synonym
- 4-Nitrophenyl β-D-glucoside Synonym
- p-Nitrophenol β-D-glucoside Synonym
- p-Nitrophenyl glucopyranoside Synonym
- p-Nitrophenyl β-D-glucopyranoside Synonym
- PNPG Synonym
- p-Nitrophenyl β-D-glucoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.25 g/mol | CAS Common Chemistry |
| 301.251 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(OC2OC(CO)C(O)C(O)C2O)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H15NO8/c14-5-8-9(15)10(16)11(17)12(21-8)20-7-3-1-6(2-4-7)13(18)19/h1-4,8-12,14-17H,5H2/t8-,9-,10+,11-,12-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=IFBHRQDFSNCLOZ-RMPHRYRLSA-N | CAS Common Chemistry |
| Melting Point | 165-168 °C | CAS Common Chemistry |
| Name | p-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 |
| 137.68 Ų | chempirical lib | |
| LogP | -1.2265000000000008 | RDKit |
| -1.2265 | RDKit | |
| Molar Refractivity | 67.49160000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 301.07976644 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| 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.
External Resources
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MW = 301.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H15NO8.
