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3-Aminophthalimide
CAS: 2518-24-3 | C8H6N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2518-24-3
Molecular Formula:
C8H6N2O2
Molecular Mass:
162.15 g/mol
Names and Synonyms:
3-Aminophthalimide
1H-Isoindole-1,3(2H)-dione, 4-amino-
Phthalimide, 3-amino-
4-Amino-1H-isoindole-1,3(2H)-dione
3-Aminophthalimide
4-Amino-1,3-dioxo-2,3-dihydro-1H-isoindole
4-Amino-1H-isoindole-1,3(2H)-dione
4-Aminoisoindoline-1,3-dione
Identifiers:
SMILES:
Nc1cccc2c1C(=O)N=C2O
InChI:
InChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,9H2,(H,10,11,12)
Key Properties
Melting Point
268-269 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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 | 162.15 g/mol | CAS Common Chemistry |
| 162.148 g/mol | RDKit | |
| 162.042927432 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)C=2C(N)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O2/c9-5-3-1-2-4-6(5)8(12)10-7(4)11/h1-3H,9H2,(H,10,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=GQBONCZDJQXPLV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 268-269 °C | CAS Common Chemistry |
| Name | 3-Aminophthalimide | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.68 Ų | RDKit |
| LogP | 0.7272000000000001 | RDKit |
| Molar Refractivity | 44.3507 | RDKit |
