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6-Nitroindoline
CAS: 19727-83-4 | C8H8N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19727-83-4
Molecular Formula:
C8H8N2O2
Molecular Mass:
164.16 g/mol
Names and Synonyms:
6-Nitroindoline
1H-Indole, 2,3-dihydro-6-nitro-
Indoline, 6-nitro-
2,3-Dihydro-6-nitro-1H-indole
6-Nitroindoline
6-Nitro-2,3-dihydro-1H-indole
NSC 80658
Identifiers:
SMILES:
O=[N+]([O-])c1ccc2c(c1)NCC2
InChI:
InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
Key Properties
Melting Point
67-69 °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 | 164.16 g/mol | CAS Common Chemistry |
| 164.16399999999996 g/mol | RDKit | |
| 164.058577496 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C2C(=C1)NCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LTNYDSMDSLOMSM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 67-69 °C | CAS Common Chemistry |
| Name | 6-Nitroindoline | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 55.17 Ų | RDKit |
| LogP | 1.5627999999999997 | RDKit |
| Molar Refractivity | 45.29010000000002 | RDKit |
