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Molecule
2,3-Dimethyl-5-Nitro-1H-Indole
CAS: 21296-94-6 · C10H10N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 21296-94-6
- Molecular Formula
- C10H10N2O2
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
21296-94-6
SMILES
Cc1[nH]c2ccc([N+](=O)[O-])cc2c1C
InChI Key
LKIMRQIKTONPER-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O2/c1-6-7(2)11-10-4-3-8(12(13)14)5-9(6)10/h3-5,11H,1-2H3
Names and Synonyms
- 2,3-Dimethyl-5-Nitro-1H-Indole Synonym
- 1H-Indole, 2,3-dimethyl-5-nitro- Synonym
- Indole, 2,3-dimethyl-5-nitro- Synonym
- 2,3-Dimethyl-5-nitro-1H-indole Synonym
- 5-Nitro-2,3-dimethylindole Synonym
- 2,3-Dimethyl-5-nitroindole Synonym
- INF 2 Synonym
- NSC 84204 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.20199999999997 g/mol | RDKit | |
| 190.202 g/mol | RDKit | |
| 191.21 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2NC(=C(C2C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O2/c1-6-7(2)11-10-4-3-8(12(13)14)5-9(6)10/h3-5,11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LKIMRQIKTONPER-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186 °C | CAS Common Chemistry |
| Name | 2,3-Dimethyl-5-nitro-1H-indole | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.92999999999999 Ų | RDKit |
| 58.93 Ų | RDKit | |
| LogP | 2.692940000000001 | RDKit |
| 2.6929 | RDKit | |
| Molar Refractivity | 54.427100000000024 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 190.07422756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
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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 = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H10N2O2.
