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Molecule
1-Acetyl-5-Nitroindoline
CAS: 33632-27-8 · C10H10N2O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 33632-27-8
- Molecular Formula
- C10H10N2O3
- Molecular Mass
- 206.20 g/mol
Identifiers
CAS Registry Number
33632-27-8
SMILES
CC(=O)N1CCc2cc([N+](=O)[O-])ccc21
InChI Key
OJKKTNFCWMBYMT-UHFFFAOYSA-N
InChI
InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3
Names and Synonyms
- 1-Acetyl-5-Nitroindoline Synonym
- Ethanone, 1-(2,3-dihydro-5-nitro-1H-indol-1-yl)- Synonym
- Indoline, 1-acetyl-5-nitro- Synonym
- 1H-Indole, 1-acetyl-2,3-dihydro-5-nitro- Synonym
- 1-(2,3-Dihydro-5-nitro-1H-indol-1-yl)ethanone Synonym
- 1-Acetyl-5-nitroindoline Synonym
- N-Acetyl-5-nitroindoline Synonym
- NSC 87626 Synonym
- 1-(5-Nitroindolin-1-yl)ethanone Synonym
- 1-(5-Nitro-2,3-dihydro-1H-indol-1-yl)ethan-1-one Synonym
- 1-(5-Nitro-2,3-dihydroindol-1-yl)ethanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 206.20 g/mol | CAS Common Chemistry |
| 206.201 g/mol | RDKit | |
| Canonical SMILES | O=C(N1C2=CC=C(C=C2CC1)N(=O)=O)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H10N2O3/c1-7(13)11-5-4-8-6-9(12(14)15)2-3-10(8)11/h2-3,6H,4-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OJKKTNFCWMBYMT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173.5-175.5 °C | CAS Common Chemistry |
| Name | 1-Acetyl-5-nitroindoline | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.45 Ų | RDKit |
| 58.38 Ų | chempirical lib | |
| LogP | 1.5038 | RDKit |
| Molar Refractivity | 54.827400000000026 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3 | RDKit |
| Exact Mass | 206.06914218 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
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MW = 206.20 g/mol. Edit any field — others recompute live.
