| Canonical Smiles | CC(C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O |
|---|---|
| IUPAC Name | 1,3-dioxo-2-(1-phenylethyl)isoindole-5-carboxylic acid |
| InChIKey | ZLRNOMMOXNXUPS-UHFFFAOYSA-N |
| INCHI | 1S/C17H13NO4/c1-10(11-5-3-2-4-6-11)18-15(19)13-8-7-12(17(21)22)9-14(13)16(18)20/h2-10H,1H3,(H,21,22) |
| Isomeric SMILES | CC(C1=CC=CC=C1)N2C(=O)C3=C(C2=O)C=C(C=C3)C(=O)O |
| PubChem CID | 2933658 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Isoindoles and derivatives |
| Subclass | Isoindolines |
| Intermediate Tree Nodes | Isoindolones |
| Direct Parent | Phthalimides |
| Alternative Parents | Isoindoles N-substituted carboxylic acid imides Benzene and substituted derivatives Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives |
| Molecular Framework | Aromatic heteropolycyclic compounds |
| Substituents | Phthalimide - Isoindole - Monocyclic benzene moiety - Benzenoid - Carboxylic acid imide, n-substituted - Carboxylic acid imide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Aromatic heteropolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as phthalimides. These are aromatic heterocyclic compounds containing a 1,3-dioxoisoindoline moiety. They are imide derivatives of phthalic anhydrides. |
| External Descriptors | Not available |
| Molecular Weight | 295.290 g/mol |
|---|---|
| XLogP3 | 2.300 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 3 |
| Exact Mass | 295.084 Da |
| Monoisotopic Mass | 295.084 Da |
| Topological Polar Surface Area | 74.700 Ų |
| Heavy Atom Count | 22 |
| Formal Charge | 0 |
| Complexity | 483.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 1 |
