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Molecule
6-Nitroindoline
CAS: 19727-83-4 · C8H8N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19727-83-4
- Molecular Formula
- C8H8N2O2
- Molecular Mass
- 164.16 g/mol
Identifiers
CAS Registry Number
19727-83-4
SMILES
O=[N+]([O-])c1ccc2c(c1)NCC2
InChI Key
LTNYDSMDSLOMSM-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O2/c11-10(12)7-2-1-6-3-4-9-8(6)5-7/h1-2,5,9H,3-4H2
Names and Synonyms
- 6-Nitroindoline Systematic Name
- 1H-Indole, 2,3-dihydro-6-nitro- Synonym
- Indoline, 6-nitro- Synonym
- 2,3-Dihydro-6-nitro-1H-indole Synonym
- 6-Nitroindoline Synonym
- 6-Nitro-2,3-dihydro-1H-indole Synonym
- NSC 80658 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.16 g/mol | CAS Common Chemistry |
| 164.16399999999996 g/mol | RDKit | |
| 164.164 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 |
| 50.33 Ų | chempirical lib | |
| LogP | 1.5627999999999997 | RDKit |
| 1.5628 | RDKit | |
| Molar Refractivity | 45.29010000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 164.058577496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 164.16 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O2.
