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Molecule
4-(1,1-Dimethylethyl)-2-Nitrobenzenamine
CAS: 6310-19-6 · C10H14N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6310-19-6
- Molecular Formula
- C10H14N2O2
- Molecular Mass
- 194.23 g/mol
Identifiers
CAS Registry Number
6310-19-6
SMILES
CC(C)(C)c1ccc(N)c([N+](=O)[O-])c1
InChI Key
YXTJXBPEGJNGKV-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3
Names and Synonyms
- 4-(1,1-Dimethylethyl)-2-Nitrobenzenamine Systematic Name
- Benzenamine, 4-(1,1-dimethylethyl)-2-nitro- Synonym
- Aniline, 4-tert-butyl-2-nitro- Synonym
- 4-(1,1-Dimethylethyl)-2-nitrobenzenamine Synonym
- 4-tert-Butyl-2-Nitroaniline Synonym
- 2-Nitro-4-tert-butylaniline Synonym
- NSC 43042 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.23 g/mol | CAS Common Chemistry |
| 194.23399999999998 g/mol | RDKit | |
| 194.234 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC(=CC=C1N)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H14N2O2/c1-10(2,3)7-4-5-8(11)9(6-7)12(13)14/h4-6H,11H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YXTJXBPEGJNGKV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 102.5-105.5 °C | CAS Common Chemistry |
| Name | 4-(1,1-Dimethylethyl)-2-nitrobenzenamine | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.16 Ų | RDKit |
| 64.32 Ų | chempirical lib | |
| LogP | 2.4745 | RDKit |
| Molar Refractivity | 56.208800000000025 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 194.105527688 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
180
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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 = 194.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14N2O2.
