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Molecule
1,3-Dihydro-1,3-Dioxo-2H-Isoindole-2-Acetaldehyde
CAS: 2913-97-5 · C10H7NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2913-97-5
- Molecular Formula
- C10H7NO3
- Molecular Mass
- 189.17 g/mol
Identifiers
CAS Registry Number
2913-97-5
SMILES
O=CCN1C(=O)c2ccccc2C1=O
InChI Key
LMRDBJZQDUVCQH-UHFFFAOYSA-N
InChI
InChI=1S/C10H7NO3/c12-6-5-11-9(13)7-3-1-2-4-8(7)10(11)14/h1-4,6H,5H2
Names and Synonyms
- 1,3-Dihydro-1,3-Dioxo-2H-Isoindole-2-Acetaldehyde Systematic Name
- 2H-Isoindole-2-acetaldehyde, 1,3-dihydro-1,3-dioxo- Synonym
- Phthalimide, N-(formylmethyl)- Synonym
- 1,3-Dihydro-1,3-dioxo-2H-isoindole-2-acetaldehyde Synonym
- Phthalimidoacetaldehyde Synonym
- 1,3-Dioxo-2-isoindolineacetaldehyde Synonym
- Phthalylglycine aldehyde Synonym
- 2-Phthalimidoacetaldehyde Synonym
- N-(Formylmethyl)phthalimide Synonym
- N-(2-Oxoethyl)phthalimide Synonym
- (1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetaldehyde Synonym
- NSC 30242 Synonym
- 2-(1,3-Dioxo-1,3-dihydro-2H-isoindol-2-yl)acetaldehyde Synonym
- 2-(1,3-Dioxoisoindolin-2-yl)acetaldehyde Synonym
- 2-(1,3-Dioxo-1,3-dihydroisoindol-2-yl)acetaldehyde Synonym
- 2-(1,3-Dioxoisoindol-2-yl)acetaldehyde Synonym
- 2-(1,3-Dioxo-2,3-dihydro-1H-isoindol-2-yl)acetaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.17 g/mol | CAS Common Chemistry |
| 189.16999999999996 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 |
| 54.22 Ų | chempirical lib | |
| LogP | 0.48150000000000026 | RDKit |
| 0.4815 | RDKit | |
| 0.45 | chempirical lib | |
| Molar Refractivity | 47.87300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 189.042593084 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
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| Shift (ppm) | DEPT | Assignment |
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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 = 189.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H7NO3.
