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Molecule
2-Amino-1-(4-Nitrophenyl)-1,3-Propanediol
CAS: 119-62-0 · C9H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 119-62-0
- Molecular Formula
- C9H12N2O4
- Molecular Mass
- 212.20 g/mol
Identifiers
CAS Registry Number
119-62-0
SMILES
NC(CO)C(O)c1ccc([N+](=O)[O-])cc1
InChI Key
OCYJXSUPZMNXEN-UHFFFAOYSA-N
InChI
InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2
Names and Synonyms
- 2-Amino-1-(4-Nitrophenyl)-1,3-Propanediol Systematic Name
- 1,3-Propanediol, 2-amino-1-(4-nitrophenyl)- Synonym
- 1,3-Propanediol, 2-amino-1-(p-nitrophenyl)- Synonym
- 2-Amino-1-(4-nitrophenyl)-1,3-propanediol Synonym
- 1-(p-Nitrophenyl)-2-amino-1,3-propanediol Synonym
- p-Nitrophenyl-2-amino-1,3-propanediol Synonym
- 2-Amino-1-p-nitrophenyl-1,3-propanediol Synonym
- 1-(p-Nitrophenyl)-1,3-dihydroxy-2-aminopropane Synonym
- 1-(4-Nitrophenyl)-2-amino-1,3-propanediol Synonym
- 1-(4-Nitrophenyl)-2-aminopropane-1,3-diol Synonym
- NSC 163951 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 212.20 g/mol | CAS Common Chemistry |
| 212.20499999999998 g/mol | RDKit | |
| 212.205 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1)C(O)C(N)CO | CAS Common Chemistry |
| InChI | InChI=1S/C9H12N2O4/c10-8(5-12)9(13)6-1-3-7(4-2-6)11(14)15/h1-4,8-9,12-13H,5,10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=OCYJXSUPZMNXEN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161-162 °C | CAS Common Chemistry |
| Name | 2-Amino-1-(4-nitrophenyl)-1,3-propanediol | 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 | 109.62 Ų | RDKit |
| 104.78 Ų | chempirical lib | |
| LogP | -0.05219999999999969 | RDKit |
| -0.0522 | RDKit | |
| Molar Refractivity | 53.117400000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 212.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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MW = 212.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H12N2O4.
