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Molecule
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
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Basic Information
- CAS Registry Number
- 21715-90-2
- Molecular Formula
- C9H9NO3
- Molecular Mass
- 179.17 g/mol
Identifiers
CAS Registry Number
21715-90-2
SMILES
O=C1C2C3C=CC(C3)C2C(=O)N1O
InChI Key
ZUSSTQCWRDLYJA-UHFFFAOYSA-N
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
Names and Synonyms
- 3A,4,7,7A-Tetrahydro-2-Hydroxy-4,7-Methano-1H-Isoindole-1,3(2H)-Dione Synonym
- 4,7-Methano-1H-isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-2-hydroxy- Synonym
- 5-Norbornene-2,3-dicarboximide, N-hydroxy- Synonym
- 3a,4,7,7a-Tetrahydro-2-hydroxy-4,7-methano-1H-isoindole-1,3(2H)-dione Synonym
- N-Hydroxy-5-norbornene-2,3-dicarboximide Synonym
- N-Hydroxy-5-bicyclo[2.2.1]heptene-2,3-dicarboximide Synonym
- NSC 100740 Synonym
- NSC 12953 Synonym
- HONB Synonym
- 3,5-Dioxo-4-azatricyclo[5.2.1.02′6]dec-8-en-4-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.17 g/mol | CAS Common Chemistry |
| 179.17499999999998 g/mol | RDKit | |
| 179.175 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 |
| 57.38 Ų | chempirical lib | |
| LogP | 0.18270000000000014 | RDKit |
| 0.1827 | RDKit | |
| Molar Refractivity | 41.35650000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5556 | RDKit |
| 0.56 | chempirical lib | |
| Exact Mass | 179.058243148 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 179.17 g/mol. Edit any field — others recompute live.
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