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Molecule
1-(4-Nitrophenyl)-1,2,3-Propanetriol
CAS: 2207-68-3 · C9H11NO5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2207-68-3
- Molecular Formula
- C9H11NO5
- Molecular Mass
- 213.19 g/mol
Identifiers
CAS Registry Number
2207-68-3
SMILES
O=[N+]([O-])c1ccc(C(O)C(O)CO)cc1
InChI Key
IUZVZBIQZKBWCC-UHFFFAOYSA-N
InChI
InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2
Names and Synonyms
- 1-(4-Nitrophenyl)-1,2,3-Propanetriol Systematic Name
- 1,2,3-Propanetriol, 1-(4-nitrophenyl)- Synonym
- 1,2,3-Propanetriol, 1-(p-nitrophenyl)- Synonym
- 1-(4-Nitrophenyl)-1,2,3-propanetriol Synonym
- PNPG Synonym
- 1-(p-Nitrophenyl)-1,2,3-propanetriol Synonym
- 1-(4-Nitrophenyl)glycerol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 213.19 g/mol | CAS Common Chemistry |
| 213.189 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(O)C(O)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H11NO5/c11-5-8(12)9(13)6-1-3-7(4-2-6)10(14)15/h1-4,8-9,11-13H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=IUZVZBIQZKBWCC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Nitrophenyl)-1,2,3-propanetriol | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 103.83000000000001 Ų | RDKit |
| 103.83 Ų | RDKit | |
| 98.99 Ų | chempirical lib | |
| LogP | -0.01860000000000006 | RDKit |
| -0.0186 | RDKit | |
| Molar Refractivity | 51.14880000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 213.063722452 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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200 ppm
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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.
External Resources
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MW = 213.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H11NO5.
