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Molecule
3-Aminophthalimide
CAS: 2518-24-3 · C8H6N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2518-24-3
- Molecular Formula
- C8H6N2O2
- Molecular Mass
- 162.15 g/mol
Identifiers
CAS Registry Number
2518-24-3
SMILES
Nc1cccc2c1C(=O)N=C2O
InChI Key
GQBONCZDJQXPLV-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Aminophthalimide Systematic Name
- 1H-Isoindole-1,3(2H)-dione, 4-amino- Synonym
- Phthalimide, 3-amino- Synonym
- 4-Amino-1H-isoindole-1,3(2H)-dione Synonym
- 3-Aminophthalimide Synonym
- 4-Amino-1,3-dioxo-2,3-dihydro-1H-isoindole Synonym
- 4-Amino-1H-isoindole-1,3(2H)-dione Synonym
- 4-Aminoisoindoline-1,3-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 162.15 g/mol | CAS Common Chemistry |
| 162.148 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 |
| 0.7272 | RDKit | |
| Molar Refractivity | 44.3507 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 162.042927432 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 162.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H6N2O2.
