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Molecule
Ortho-Nitrophenyl-Β-Galactoside
CAS: 369-07-3 · C12H15NO8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 369-07-3
- Molecular Formula
- C12H15NO8
- Molecular Mass
- 301.25 g/mol
Identifiers
CAS Registry Number
369-07-3
SMILES
O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChI Key
KUWPCJHYPSUOFW-YBXAARCKSA-N
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
Names and Synonyms
- Ortho-Nitrophenyl-Β-Galactoside Common Name
- β-D-Galactopyranoside, 2-nitrophenyl Synonym
- Galactopyranoside, o-nitrophenyl, β-D- Synonym
- 2-Nitrophenyl β-D-galactopyranoside Synonym
- o-Nitrophenyl β-D-galactopyranoside Synonym
- o-Nitrophenyl β-galactoside Synonym
- o-Nitrophenyl β-D-galactoside Synonym
- o-Nitrophenyl-β-galactopyranoside Synonym
- o-Nitrophenol β-D-galactopyranoside Synonym
- ONPG Synonym
- NSC 83631 Synonym
- o-NPG Synonym
- 2-Nitrophenyl β-D-galactoside 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 | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ortho-Nitrophenyl-%CE%B2-galactoside | CAS Common Chemistry |
| 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-YBXAARCKSA-N | CAS Common Chemistry |
| Melting Point | 193-194 °C | CAS Common Chemistry |
| Name | o-Nitrophenyl β-D-galactopyranoside | 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 | -1.2265000000000004 | 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
9
8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
