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4-Nitrophthalimide
CAS: 89-40-7 | C8H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-40-7
Molecular Formula:
C8H4N2O4
Molecular Mass:
192.13 g/mol
Names and Synonyms:
4-Nitrophthalimide
1H-Isoindole-1,3(2H)-dione, 5-nitro-
Phthalimide, 4-nitro-
5-Nitro-1H-isoindole-1,3(2H)-dione
4-Nitrophthalimide
5-Nitrophthalimide
5-Nitroisoindole-1,3-dione
NSC 5394
5-Nitro-1H-isoindole-1,3(2H)-dione
5-Nitroisoindoline-1,3-dione
Identifiers:
SMILES:
O=C1N=C(O)c2ccc([N+](=O)[O-])cc21
InChI:
InChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12)
Key Properties
Melting Point
201 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
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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 | 192.13 g/mol | CAS Common Chemistry |
| 192.12999999999994 g/mol | RDKit | |
| 192.017106608 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C2=CC(=CC=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O4/c11-7-5-2-1-4(10(13)14)3-6(5)8(12)9-7/h1-3H,(H,9,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=ANYWGXDASKQYAD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 201 °C | CAS Common Chemistry |
| Name | 4-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 |
| LogP | 1.0532 | RDKit |
| Molar Refractivity | 46.59270000000001 | RDKit |
