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2-(1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl)Pentanedioic Acid
CAS: 2301-52-2 | C13H11NO6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2301-52-2
Molecular Formula:
C13H11NO6
Molecular Mass:
277.23 g/mol
Names and Synonyms:
2-(1,3-Dihydro-1,3-Dioxo-2H-Isoindol-2-Yl)Pentanedioic Acid
Pentanedioic acid, 2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-
Glutaric acid, 2-phthalimido-
2-(1,3-Dihydro-1,3-dioxo-2H-isoindol-2-yl)pentanedioic acid
2-Phthalimidoglutaric acid
Ba 2733
DL-2-Phthalimidoglutaric acid
2-Phthalimido-DL-glutaric acid
NSC 120849
NSC 43131
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)pentanedioic acid
2-(1,3-Dioxoisoindol-2-yl)pentanedioic acid
2-(1,3-Dioxoisoindolin-2-yl)pentanedioic acid
Identifiers:
SMILES:
O=C(O)CCC(C(=O)O)N1C(=O)c2ccccc2C1=O
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)
Key Properties
Melting Point
189-190 °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 | 277.23 g/mol | CAS Common Chemistry |
| 277.232 g/mol | RDKit | |
| 277.058637072 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 |
| LogP | 0.6005999999999996 | RDKit |
| Molar Refractivity | 65.23560000000002 | RDKit |
