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Molecule
4-Amino-2,3-Dihydro-1H-Isoindol-1-One
CAS: 366452-98-4 · C8H8N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 366452-98-4
- Molecular Formula
- C8H8N2O
- Molecular Mass
- 148.17 g/mol
Identifiers
CAS Registry Number
366452-98-4
SMILES
Nc1cccc2c1CN=C2O
InChI Key
GZRGLZWHIFBBLS-UHFFFAOYSA-N
InChI
InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11)
Names and Synonyms
- 4-Amino-2,3-Dihydro-1H-Isoindol-1-One Systematic Name
- 1H-Isoindol-1-one, 4-amino-2,3-dihydro- Synonym
- 4-Amino-2,3-dihydro-1H-isoindol-1-one Synonym
- 4-Amino-2,3-dihydroisoindol-1-one Synonym
- 4-Aminoisoindolin-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.17 g/mol | CAS Common Chemistry |
| 148.16500000000002 g/mol | RDKit | |
| 148.165 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC=2C(N)=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=GZRGLZWHIFBBLS-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Amino-2,3-dihydro-1H-isoindol-1-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.61 Ų | RDKit |
| LogP | 1.0870000000000002 | RDKit |
| 1.087 | RDKit | |
| Molar Refractivity | 43.7242 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 148.063662876 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 |
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200 ppm
180
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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 = 148.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8N2O.
