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4-Amino-2,3-Dihydro-1H-Isoindol-1-One
CAS: 366452-98-4 | C8H8N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
366452-98-4
Molecular Formula:
C8H8N2O
Molecular Weight:
148.16500000000002 g/mol
Names and Synonyms:
4-Amino-2,3-Dihydro-1H-Isoindol-1-One
4-Aminoisoindolin-1-one
4-Amino-2,3-dihydroisoindol-1-one
4-Amino-2,3-dihydro-1H-isoindol-1-one
1H-Isoindol-1-one, 4-amino-2,3-dihydro-
Identifiers:
SMILES:
Nc1cccc2c1CN=C2O
InChI:
InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11)
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 148.17 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NCC=2C(N)=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C8H8N2O/c9-7-3-1-2-5-6(7)4-10-8(5)11/h1-3H,4,9H2,(H,10,11) None | Legacy Database |
| cas-inchi-key | InChIKey=GZRGLZWHIFBBLS-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4-Amino-2,3-dihydro-1H-isoindol-1-one None | Legacy Database |
| LogP | 1.0870000000000002 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 148.16500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 148.063662876 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.61 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 43.7242 | RDKit |
