Back to Search
3A,4,7,7A-Tetrahydro-2-Hydroxy-4,7-Methano-1H-Isoindole-1,3(2H)-Dione
CAS: 21715-90-2 | C9H9NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
21715-90-2
Molecular Formula:
C9H9NO3
Molecular Mass:
179.17 g/mol
Names and Synonyms:
3A,4,7,7A-Tetrahydro-2-Hydroxy-4,7-Methano-1H-Isoindole-1,3(2H)-Dione
4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy-
5-Norbornene-2,3-dicarboximide, N-hydroxy-
3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione
N-Hydroxy-5-norbornene-2,3-dicarboximide
N-Hydroxy-5-bicyclo[2.2.1]heptene-2,3-dicarboximide
NSC 100740
NSC 12953
HONB
3,5-Dioxo-4-azatricyclo[5.2.1.02′6]dec-8-en-4-ol
Identifiers:
SMILES:
O=C1C2C3C=CC(C3)C2C(=O)N1O
InChI:
InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2
Key Properties
Melting Point
164 °C
CAS Common Chemistry
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 | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.058243148 g/mol | RDKit | |
| Canonical SMILES | O=C1N(O)C(=O)C2C3C=CC(C3)C12 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9NO3/c11-8-6-4-1-2-5(3-4)7(6)9(12)10(8)13/h1-2,4-7,13H,3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUSSTQCWRDLYJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 164 °C | CAS Common Chemistry |
| Name | 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.61 Ų | RDKit |
| LogP | 0.18270000000000014 | RDKit |
| Molar Refractivity | 41.35650000000001 | RDKit |
