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Molecule
P-Nitrophenyl 2-Acetamido-2-Deoxy-Α-D-Glucopyranoside
CAS: 10139-02-3 · C14H18N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 10139-02-3
- Molecular Formula
- C14H18N2O8
- Molecular Mass
- 342.30 g/mol
Identifiers
CAS Registry Number
10139-02-3
SMILES
CC(O)=N[C@H]1[C@@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O
InChI Key
OMRLTNCLYHKQCK-KSTCHIGDSA-N
InChI
InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1
Names and Synonyms
- P-Nitrophenyl 2-Acetamido-2-Deoxy-Α-D-Glucopyranoside Common Name
- α-D-Glucopyranoside, 4-nitrophenyl 2-(acetylamino)-2-deoxy- Synonym
- Glucopyranoside, p-nitrophenyl 2-acetamido-2-deoxy-, α-D- Synonym
- α-D-Glucoside, p-nitrophenyl 2-acetamido-2-deoxy- Synonym
- 4-Nitrophenyl 2-(acetylamino)-2-deoxy-α-D-glucopyranoside Synonym
- p-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside Synonym
- 4′-Nitrophenyl-2-acetamido-2-deoxy-α-D-glucopyranoside Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 342.30 g/mol | CAS Common Chemistry |
| 342.30400000000003 g/mol | RDKit | |
| 342.304 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1C(OC2=CC=C(C=C2)N(=O)=O)OC(CO)C(O)C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O8/c1-7(18)15-11-13(20)12(19)10(6-17)24-14(11)23-9-4-2-8(3-5-9)16(21)22/h2-5,10-14,17,19-20H,6H2,1H3,(H,15,18)/t10-,11-,12-,13-,14+/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OMRLTNCLYHKQCK-KSTCHIGDSA-N | CAS Common Chemistry |
| Name | p-Nitrophenyl 2-acetamido-2-deoxy-α-D-glucopyranoside | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 154.88 Ų | RDKit |
| 150.04 Ų | chempirical lib | |
| LogP | -0.24239999999999978 | RDKit |
| -0.2424 | RDKit | |
| Molar Refractivity | 81.01060000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 342.10631553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 342.30 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O8.
