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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
Names and Synonyms:
2,3,3-Trimethyl-5-Nitroindolenine
3H-Indole, 2,3,3-trimethyl-5-nitro-
2,3,3-Trimethyl-5-nitro-3H-indole
2,3,3-Trimethyl-5-nitroindolenine
5-Nitro-2,3,3-trimethyl-3H-indole
5-Nitro-2,3,3-trimethylindole
NSC 131893
5-Nitro-2,3,3-trimethylindolenine
2,3,3-Trimethyl-5-nitroindole
Identifiers:
SMILES:
CC1=Nc2ccc([N+](=O)[O-])cc2C1(C)C
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
Key Properties
Melting Point
130-131 °C @ Solvent: Ethanol
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 204.23 g/mol | CAS Common Chemistry |
| 204.22899999999996 g/mol | RDKit | |
| 204.089877624 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 |
| LogP | 2.9784000000000015 | RDKit |
| Molar Refractivity | 58.89140000000003 | RDKit |
