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2-Methyl-5-Nitroindole
CAS: 7570-47-0 | C9H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7570-47-0
Molecular Formula:
C9H8N2O2
Molecular Mass:
176.17 g/mol
Names and Synonyms:
2-Methyl-5-Nitroindole
1H-Indole, 2-methyl-5-nitro-
Indole, 2-methyl-5-nitro-
2-Methyl-5-nitro-1H-indole
2-Methyl-5-nitroindole
NSC 131898
Identifiers:
SMILES:
Cc1cc2cc([N+](=O)[O-])ccc2[nH]1
InChI:
InChI=1S/C9H8N2O2/c1-6-4-7-5-8(11(12)13)2-3-9(7)10-6/h2-5,10H,1H3
Key Properties
Melting Point
171.5-172.5 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.175 g/mol | RDKit | |
| 176.058577496 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 |
| Molar Refractivity | 49.690100000000015 | RDKit |
