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Molecule
2-Methyl-5-Nitroindole
CAS: 7570-47-0 · C9H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7570-47-0
- Molecular Formula
- C9H8N2O2
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
7570-47-0
SMILES
Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChI Key
IDJGRXQMAHESOD-UHFFFAOYSA-N
InChI
InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
Names and Synonyms
- 2-Methyl-5-Nitroindole Systematic Name
- 1H-Indole, 2-methyl-5-nitro- Synonym
- Indole, 2-methyl-5-nitro- Synonym
- 2-Methyl-5-nitro-1H-indole Synonym
- 2-Methyl-5-nitroindole Synonym
- NSC 131898 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.175 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C=1C=CC=2NC(=CC2C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IDJGRXQMAHESOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 171.5-172.5 °C | CAS Common Chemistry |
| Name | 2-Methyl-5-nitroindole | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.93 Ų | RDKit |
| LogP | 2.3845199999999993 | RDKit |
| 2.3845 | RDKit | |
| Molar Refractivity | 49.690100000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1111 | RDKit |
| 0.11 | chempirical lib | |
| Exact Mass | 176.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
External Resources
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MW = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8N2O2.
