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Molecule
5-Nitroisatin
CAS: 611-09-6 · C8H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 611-09-6
- Molecular Formula
- C8H4N2O4
- Molecular Mass
- 192.13 g/mol
Identifiers
CAS Registry Number
611-09-6
SMILES
O=C1Nc2ccc([N+](=O)[O-])cc2C1=O
InChI Key
UNMYHYODJHKLOC-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12)
Names and Synonyms
- 5-Nitroisatin Systematic Name
- 1H-Indole-2,3-dione, 5-nitro- Synonym
- Indole-2,3-dione, 5-nitro- Synonym
- Isatin, 5-nitro- Synonym
- 5-Nitro-1H-indole-2,3-dione Synonym
- 5-Nitroisatin Synonym
- 5-Nitroindole-2,3-dione Synonym
- NSC 525798 Synonym
- 5-Nitro-2,3-indolinedione Synonym
- 5-Nitroindoline-2,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.13 g/mol | CAS Common Chemistry |
| 192.12999999999997 g/mol | RDKit | |
| Canonical SMILES | O=C1NC2=CC=C(C=C2C1=O)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O4/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(7)12/h1-3H,(H,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=UNMYHYODJHKLOC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 251 °C (decomp) | CAS Common Chemistry |
| Name | 5-Nitroisatin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 89.31 Ų | RDKit |
| 84.47 Ų | chempirical lib | |
| LogP | 0.7296 | RDKit |
| Molar Refractivity | 46.0566 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 192.017106608 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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| 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 = 192.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H4N2O4.
