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Molecule
2,3,3-Trimethyl-5-Nitroindolenine
CAS: 3484-22-8 · C11H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3484-22-8
- Molecular Formula
- C11H12N2O2
- Molecular Mass
- 204.23 g/mol
Identifiers
CAS Registry Number
3484-22-8
SMILES
CC1=Nc2ccc([N+](=O)[O-])cc2C1(C)C
InChI Key
DDORSJSRAREODY-UHFFFAOYSA-N
InChI
InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3
Names and Synonyms
- 2,3,3-Trimethyl-5-Nitroindolenine Synonym
- 3H-Indole, 2,3,3-trimethyl-5-nitro- Synonym
- 2,3,3-Trimethyl-5-nitro-3H-indole Synonym
- 2,3,3-Trimethyl-5-nitroindolenine Synonym
- 5-Nitro-2,3,3-trimethyl-3H-indole Synonym
- 5-Nitro-2,3,3-trimethylindole Synonym
- NSC 131893 Synonym
- 5-Nitro-2,3,3-trimethylindolenine Synonym
- 2,3,3-Trimethyl-5-nitroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999996 g/mol | RDKit | |
| 204.229 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=C(C)C(C2C1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H12N2O2/c1-7-11(2,3)9-6-8(13(14)15)4-5-10(9)12-7/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DDORSJSRAREODY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-131 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 2,3,3-Trimethyl-5-nitroindolenine | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.5 Ų | RDKit |
| 50.66 Ų | chempirical lib | |
| LogP | 2.9784000000000015 | RDKit |
| 2.9784 | RDKit | |
| Molar Refractivity | 58.89140000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 204.089877624 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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40
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.
External Resources
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MW = 204.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H12N2O2.
