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Molecule
Isoindolinone
CAS: 480-91-1 · C8H7NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-91-1
- Molecular Formula
- C8H7NO
- Molecular Mass
- 133.15 g/mol
Identifiers
CAS Registry Number
480-91-1
SMILES
OC1=NCc2ccccc21
InChI Key
PXZQEOJJUGGUIB-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10)
Names and Synonyms
- Isoindolinone Synonym
- 1H-Isoindol-1-one, 2,3-dihydro- Synonym
- Phthalimidine Synonym
- 2,3-Dihydro-1H-isoindol-1-one Synonym
- 1-Isoindolinone Synonym
- Isoindolinone Synonym
- 1-Oxoisoindoline Synonym
- 3,4-Benzopyrrolidone Synonym
- 1-Oxodihydroisoindole Synonym
- NSC 3689 Synonym
- 2,3-Dihydroisoindol-1-one Synonym
- 1,3-Dihydroisoindol-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.15 g/mol | CAS Common Chemistry |
| 133.14999999999998 g/mol | RDKit | |
| Boiling Point | 338 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1NCC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO/c10-8-7-4-2-1-3-6(7)5-9-8/h1-4H,5H2,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=PXZQEOJJUGGUIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 151 °C | CAS Common Chemistry |
| Name | Isoindolinone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 32.59 Ų | RDKit |
| LogP | 1.5048 | RDKit |
| Molar Refractivity | 39.31180000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 133.052763844 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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.
External Resources
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MW = 133.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO.
