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7-Nitroindole
CAS: 6960-42-5 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6960-42-5
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
7-Nitroindole
1H-Indole, 7-nitro-
Indole, 7-nitro-
7-Nitro-1H-indole
7-Nitroindole
NSC 69874
Identifiers:
SMILES:
O=[N+]([O-])c1cccc2cc[nH]c12
InChI:
InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H
Key Properties
Boiling Point
170-175 °C
CAS Common Chemistry
Melting Point
113 °C @ Solvent: Ligroine
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 | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Boiling Point | 170-175 °C | CAS Common Chemistry |
| Canonical SMILES | O=N(=O)C1=CC=CC=2C=CNC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-10(12)7-3-1-2-6-4-5-9-8(6)7/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=LZJGQIVWUKFTRD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 113 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 7-Nitroindole | CAS Common Chemistry |
| Heavy Atom Count | 12 | 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 | 2.0761 | RDKit |
| Molar Refractivity | 44.953100000000006 | RDKit |
