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Molecule
2-(1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl)Pentanedioic Acid
CAS: 2301-52-2 · C13H11NO6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2301-52-2
- Molecular Formula
- C13H11NO6
- Molecular Mass
- 277.23 g/mol
Identifiers
CAS Registry Number
2301-52-2
SMILES
O=C(O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
InChI Key
FEFFSKLJNYRHQN-UHFFFAOYSA-N
InChI
InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20)
Names and Synonyms
- 2-(1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl)Pentanedioic Acid Systematic Name
- Pentanedioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)- Synonym
- Glutaric acid, 2-phthalimido- Synonym
- 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)pentanedioic acid Synonym
- 2-Phthalimidoglutaric acid Synonym
- Ba 2733 Synonym
- DL-2-Phthalimidoglutaric acid Synonym
- 2-Phthalimido-DL-glutaric acid Synonym
- NSC 120849 Synonym
- NSC 43131 Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid Synonym
- 2-(1,3-Dioxoisoindol-2-yl)pentanedioic acid Synonym
- 2-(1,3-Dioxoisoindolin-2-yl)pentanedioic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 277.23 g/mol | CAS Common Chemistry |
| 277.232 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(C(=O)O)N1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C13H11NO6/c15-10(16)6-5-9(13(19)20)14-11(17)7-3-1-2-4-8(7)12(14)18/h1-4,9H,5-6H2,(H,15,16)(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=FEFFSKLJNYRHQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189-190 °C | CAS Common Chemistry |
| Name | 2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)pentanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 111.97999999999999 Ų | RDKit |
| 111.98 Ų | RDKit | |
| 111.75 Ų | chempirical lib | |
| LogP | 0.6005999999999996 | RDKit |
| 0.6006 | RDKit | |
| Molar Refractivity | 65.23560000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2308 | RDKit |
| 0.23 | chempirical lib | |
| Exact Mass | 277.058637072 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
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MW = 277.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C13H11NO6.
