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Molecule
6-Nitrophthalide
CAS: 610-93-5 · C8H5NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 610-93-5
- Molecular Formula
- C8H5NO4
- Molecular Mass
- 179.13 g/mol
Identifiers
CAS Registry Number
610-93-5
SMILES
O=C1OCc2ccc([N+](=O)[O-])cc21
InChI Key
RNWGZXAHUPFXLL-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2
Names and Synonyms
- 6-Nitrophthalide Systematic Name
- 1(3H)-Isobenzofuranone, 6-nitro- Synonym
- Phthalide, 6-nitro- Synonym
- 6-Nitro-1(3H)-isobenzofuranone Synonym
- 6-Nitrophthalide Synonym
- NSC 11332 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.13 g/mol | CAS Common Chemistry |
| 179.13099999999997 g/mol | RDKit | |
| 179.131 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC2=CC=C(C=C12)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO4/c10-8-7-3-6(9(11)12)2-1-5(7)4-13-8/h1-3H,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RNWGZXAHUPFXLL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 145 °C | CAS Common Chemistry |
| Name | 6-Nitrophthalide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.44 Ų | RDKit |
| 64.6 Ų | chempirical lib | |
| LogP | 1.2652 | RDKit |
| Molar Refractivity | 42.21590000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 179.02185764 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 = 179.13 g/mol. Edit any field — others recompute live.
