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Molecule
4-Nitroindole
CAS: 4769-97-5 · C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4769-97-5
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
4769-97-5
SMILES
O=[N+]([O-])c1cccc2[nH]ccc12
InChI Key
LAVZKLJDKGRZJG-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H
Names and Synonyms
- 4-Nitroindole Synonym
- 1H-Indole, 4-nitro- Synonym
- Indole, 4-nitro- Synonym
- 4-Nitro-1H-indole Synonym
- 4-Nitroindole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 163.156 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=C2NC=CC21 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c11-10(12)8-3-1-2-7-6(8)4-5-9-7/h1-5,9H | CAS Common Chemistry |
| InChI Key | InChIKey=LAVZKLJDKGRZJG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-206 °C | CAS Common Chemistry |
| Name | 4-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 | 2.0761000000000003 | RDKit |
| 2.0761 | RDKit | |
| Molar Refractivity | 44.95310000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
