Back to Search
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 Mass:
148.17 g/mol
Names and Synonyms:
4-Amino-2,3-Dihydro-1H-Isoindol-1-One
1H-Isoindol-1-one, 4-amino-2,3-dihydro-
4-Amino-2,3-dihydro-1H-isoindol-1-one
4-Amino-2,3-dihydroisoindol-1-one
4-Aminoisoindolin-1-one
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.17 g/mol | CAS Common Chemistry |
| 148.16500000000002 g/mol | RDKit | |
| 148.063662876 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 |
| Molar Refractivity | 43.7242 | RDKit |
