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Molecule
3-Nitrophthalimide
CAS: 603-62-3 · C8H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 603-62-3
- Molecular Formula
- C8H4N2O4
- Molecular Mass
- 192.13 g/mol
Identifiers
CAS Registry Number
603-62-3
SMILES
O=C1N=C(O)c2cccc([N+](=O)[O-])c21
InChI Key
BONIIQYTWOPUQI-UHFFFAOYSA-N
InChI
InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12)
Names and Synonyms
- 3-Nitrophthalimide Synonym
- 1H-Isoindole-1,3(2H)-dione, 4-nitro- Synonym
- Phthalimide, 3-nitro- Synonym
- 4-Nitro-1H-isoindole-1,3(2H)-dione Synonym
- 3-Nitrophthalimide Synonym
- NSC 5393 Synonym
- 4-Nitro-1H-isoindole-1,3(2H)-dione Synonym
- 4-Nitroisoindoline-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.13 g/mol | CAS Common Chemistry |
| 192.12999999999994 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C=2C1=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O4/c11-7-4-2-1-3-5(10(13)14)6(4)8(12)9-7/h1-3H,(H,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=BONIIQYTWOPUQI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 214 °C | CAS Common Chemistry |
| Name | 3-Nitrophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 92.8 Ų | RDKit |
| 87.96 Ų | chempirical lib | |
| LogP | 1.0532 | RDKit |
| Molar Refractivity | 46.59270000000001 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...
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200 ppm
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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.
