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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
Names and Synonyms:
5-Carboxybenzofuroxan
2,1,3-Benzoxadiazole-5-carboxylic acid, 1-oxide
5-Benzofurazancarboxylic acid, 1-oxide
5-Carboxybenzofurazan 1-oxide
5-Carboxybenzofuroxan
NSC 343748
1-Oxido-2,1,3-benzoxadiazol-1-ium-5-carboxylic acid
Identifiers:
SMILES:
O=C(O)c1ccc2c(c1)no[n+]2[O-]
InChI:
InChI=1S/C7H4N2O4/c10-7(11)4-1-2-6-5(3-4)8-13-9(6)12/h1-3H,(H,10,11)
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 | 180.12 g/mol | CAS Common Chemistry |
| 180.11899999999997 g/mol | RDKit | |
| 180.017106608 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 39.9283 | RDKit |
