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Molecule
2,1,3-Benzoxadiazole-5-Carboxylic Acid
CAS: 19155-88-5 · C7H4N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19155-88-5
- Molecular Formula
- C7H4N2O3
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
19155-88-5
SMILES
O=C(O)c1ccc2nonc2c1
InChI Key
WZUFYJFTOVGJJT-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11)
Names and Synonyms
- 2,1,3-Benzoxadiazole-5-Carboxylic Acid Systematic Name
- 2,1,3-Benzoxadiazole-5-carboxylic acid Synonym
- 5-Benzofurazancarboxylic acid Synonym
- Benzo[1,2,5]oxadiazole-5-carboxylic acid Synonym
- Benzo[2,1,3]oxadiazole-5-carboxylic acid Synonym
- Benzo[c][1,2,5]oxadiazole-5-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.11999999999998 g/mol | RDKit | |
| 165.128 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C=1C=CC2=NON=C2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O3/c10-7(11)4-1-2-5-6(3-4)9-12-8-5/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WZUFYJFTOVGJJT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-5-carboxylic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 76.22 Ų | RDKit |
| 71.25 Ų | chempirical lib | |
| LogP | 0.9209999999999998 | RDKit |
| 0.921 | RDKit | |
| Molar Refractivity | 38.7633 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.022191988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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 = 164.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O3.
