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1,3-Dihydro-1,3-Dioxo-2H-Isoindole-2-Acetaldehyde
CAS: 2913-97-5 | C10H7NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2913-97-5
Molecular Formula:
C10H7NO3
Molecular Mass:
189.17 g/mol
Names and Synonyms:
1,3-Dihydro-1,3-Dioxo-2H-Isoindole-2-Acetaldehyde
2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo-
Phthalimide, N-(formylmethyl)-
1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde
Phthalimidoacetaldehyde
1,3-Dioxo-2-isoindolineacetaldehyde
Phthalylglycine aldehyde
2-Phthalimidoacetaldehyde
N-(Formylmethyl)phthalimide
N-(2-Oxoethyl)phthalimide
(1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetaldehyde
NSC 30242
2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetaldehyde
2-(1,3-Dioxoisoindolin-2-yl)acetaldehyde
2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetaldehyde
2-(1,3-Dioxoisoindol-2-yl)acetaldehyde
2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehyde
Identifiers:
SMILES:
O=CCN1C(=O)c2ccccc2C1=O
InChI:
InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2
Key Properties
Melting Point
114.5 °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 | 189.17 g/mol | CAS Common Chemistry |
| 189.16999999999996 g/mol | RDKit | |
| 189.042593084 g/mol | RDKit | |
| Canonical SMILES | O=CCN1C(=O)C=2C=CC=CC2C1=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LMRDBJZQDUVCQH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 114.5 °C | CAS Common Chemistry |
| Name | 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 54.45 Ų | RDKit |
| LogP | 0.48150000000000026 | RDKit |
| Molar Refractivity | 47.87300000000002 | RDKit |
