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Molecule
O-Nitrophenyl Β-D-Xylopyranoside
CAS: 10238-27-4 · C11H13NO7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 10238-27-4
- Molecular Formula
- C11H13NO7
- Molecular Mass
- 271.23 g/mol
Identifiers
CAS Registry Number
10238-27-4
SMILES
O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
InChI Key
YPQCLGUTGDQYNI-DQDDRIPDSA-N
InChI
InChI=1S/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2/t7-,9+,10-,11+/m1/s1
Names and Synonyms
- O-Nitrophenyl Β-D-Xylopyranoside Common Name
- β-D-Xylopyranoside, 2-nitrophenyl Synonym
- Xylopyranoside, o-nitrophenyl, β-D- Synonym
- Xylopyranoside, o-nitrophenyl Synonym
- 2-Nitrophenyl β-D-xylopyranoside Synonym
- o-Nitrophenyl β-D-xylopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 271.23 g/mol | CAS Common Chemistry |
| 271.22499999999997 g/mol | RDKit | |
| 271.225 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=CC1OC2OCC(O)C(O)C2O | CAS Common Chemistry |
| InChI | InChI=1S/C11H13NO7/c13-7-5-18-11(10(15)9(7)14)19-8-4-2-1-3-6(8)12(16)17/h1-4,7,9-11,13-15H,5H2/t7-,9+,10-,11+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=YPQCLGUTGDQYNI-DQDDRIPDSA-N | CAS Common Chemistry |
| Melting Point | 170-173 °C | CAS Common Chemistry |
| Name | o-Nitrophenyl β-D-xylopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 122.29000000000002 Ų | RDKit |
| 122.29 Ų | RDKit | |
| 117.45 Ų | chempirical lib | |
| LogP | -0.5873999999999999 | RDKit |
| -0.5874 | RDKit | |
| Molar Refractivity | 61.484800000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 271.06920175600004 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 |
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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 = 271.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H13NO7.
