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2-Amino-4-(1,1-Dimethylpropyl)-6-Nitrophenol
CAS: 83488-02-2 | C11H16N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
83488-02-2
Molecular Formula:
C11H16N2O3
Molecular Mass:
224.26 g/mol
Names and Synonyms:
2-Amino-4-(1,1-Dimethylpropyl)-6-Nitrophenol
Phenol, 2-amino-4-(1,1-dimethylpropyl)-6-nitro-
Phenol, 2-amino-6-nitro-4-tert-pentyl-
2-Amino-4-(1,1-dimethylpropyl)-6-nitrophenol
2-Amino-4-(2-methylbutan-2-yl)-6-nitrophenol
Identifiers:
SMILES:
CCC(C)(C)c1cc(N)c(O)c([N+](=O)[O-])c1
InChI:
InChI=1S/C11H16N2O3/c1-4-11(2,3)7-5-8(12)10(14)9(6-7)13(15)16/h5-6,14H,4,12H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.116092372 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC(N)=C1O)C(C)(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C11H16N2O3/c1-4-11(2,3)7-5-8(12)10(14)9(6-7)13(15)16/h5-6,14H,4,12H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WLJLENRIPLYJSZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-Amino-4-(1,1-dimethylpropyl)-6-nitrophenol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.39 Ų | RDKit |
| LogP | 2.5702 | RDKit |
| Molar Refractivity | 62.49060000000002 | RDKit |
