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Molecule
5-Aminophthalide
CAS: 65399-05-5 · C8H7NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 65399-05-5
- Molecular Formula
- C8H7NO2
- Molecular Mass
- 149.15 g/mol
Identifiers
CAS Registry Number
65399-05-5
SMILES
Nc1ccc2c(c1)COC2=O
InChI Key
ISMUWQMUWFPFBZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2
Names and Synonyms
- 5-Aminophthalide Synonym
- 1(3H)-Isobenzofuranone, 5-amino- Synonym
- Phthalide, 5-amino- Synonym
- 5-Amino-1(3H)-isobenzofuranone Synonym
- 5-Aminophthalide Synonym
- 5-Aminoisobenzofuran-1(3H)-one Synonym
- 5-Amino-2-benzofuran-1(3H)-one Synonym
- 1-Oxo-1,3-dihydroisobenzofuran-5-amine Synonym
- 5-Amino-1,3-dihydroisobenzofuran-1-one Synonym
- 5-Amino-3H-benzofuran-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.15 g/mol | CAS Common Chemistry |
| 149.149 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=CC(N)=CC=C12 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7NO2/c9-6-1-2-7-5(3-6)4-11-8(7)10/h1-3H,4,9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISMUWQMUWFPFBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 178 °C | CAS Common Chemistry |
| Name | 5-Aminophthalide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 52.32 Ų | RDKit |
| LogP | 0.9392 | RDKit |
| Molar Refractivity | 39.97390000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 149.047678464 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 = 149.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H7NO2.
