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Molecule
2-Amino-4-(1,1-Dimethylpropyl)-6-Nitrophenol
CAS: 83488-02-2 · C11H16N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 83488-02-2
- Molecular Formula
- C11H16N2O3
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
83488-02-2
SMILES
CCC(C)(C)c1cc(N)c(O)c([N+](=O)[O-])c1
InChI Key
WLJLENRIPLYJSZ-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Amino-4-(1,1-Dimethylpropyl)-6-Nitrophenol Synonym
- Phenol, 2-amino-4-(1,1-dimethylpropyl)-6-nitro- Synonym
- Phenol, 2-amino-6-nitro-4-tert-pentyl- Synonym
- 2-Amino-4-(1,1-dimethylpropyl)-6-nitrophenol Synonym
- 2-Amino-4-(2-methylbutan-2-yl)-6-nitrophenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 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 |
| 84.55 Ų | chempirical lib | |
| LogP | 2.5702 | RDKit |
| Molar Refractivity | 62.49060000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4545 | RDKit |
| 0.45 | chempirical lib | |
| Exact Mass | 224.116092372 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H16N2O3.
