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Molecule
5-Carboxybenzofuroxan
CAS: 6086-24-4 · C7H4N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6086-24-4
- Molecular Formula
- C7H4N2O4
- Molecular Mass
- 180.12 g/mol
Identifiers
CAS Registry Number
6086-24-4
SMILES
O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChI Key
AXRCJZJVVZUOHN-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)
Names and Synonyms
- 5-Carboxybenzofuroxan Systematic Name
- 2,1,3-Benzoxadiazole-5-carboxylic acid, 1-oxide Synonym
- 5-Benzofurazancarboxylic acid, 1-oxide Synonym
- 5-Carboxybenzofurazan 1-oxide Synonym
- 5-Carboxybenzofuroxan Synonym
- NSC 343748 Synonym
- 1-Oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.12 g/mol | CAS Common Chemistry |
| 180.11899999999997 g/mol | RDKit | |
| 180.119 g/mol | RDKit | |
| 181.127 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC=2C(=NON2=O)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=AXRCJZJVVZUOHN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 5-Carboxybenzofuroxan | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 90.27 Ų | RDKit |
| LogP | 0.15940000000000004 | RDKit |
| 0.1594 | RDKit | |
| Molar Refractivity | 39.9283 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 180.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O4.
