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2,3-Dihydro-4-Nitro-1H-Isoindol-1-One
CAS: 366452-97-3 | C8H6N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
366452-97-3
Molecular Formula:
C8H6N2O3
Molecular Mass:
178.15 g/mol
Names and Synonyms:
2,3-Dihydro-4-Nitro-1H-Isoindol-1-One
1H-Isoindol-1-one, 2,3-dihydro-4-nitro-
2,3-Dihydro-4-nitro-1H-isoindol-1-one
4-Nitro-2,3-dihydroisoindol-1-one
Identifiers:
SMILES:
O=[N+]([O-])c1cccc2c1CN=C2O
InChI:
InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
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 | 178.15 g/mol | CAS Common Chemistry |
| 178.14699999999996 g/mol | RDKit | |
| 178.037842052 g/mol | RDKit | |
| Canonical SMILES | O=C1NCC=2C1=CC=CC2N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=RTDDSWLIZLMORY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3-Dihydro-4-nitro-1H-isoindol-1-one | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 75.73 Ų | RDKit |
| LogP | 1.4130000000000003 | RDKit |
| Molar Refractivity | 45.96620000000001 | RDKit |
