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Molecule
2,1,3-Benzoxadiazole-4-Carboxaldehyde
CAS: 32863-32-4 · C7H4N2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 32863-32-4
- Molecular Formula
- C7H4N2O2
- Molecular Mass
- 148.12 g/mol
Identifiers
CAS Registry Number
32863-32-4
SMILES
O=Cc1cccc2nonc12
InChI Key
YBBRQAXNTWMMFZ-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H
Names and Synonyms
- 2,1,3-Benzoxadiazole-4-Carboxaldehyde Systematic Name
- 2,1,3-Benzoxadiazole-4-carboxaldehyde Synonym
- 4-Benzofurazancarboxaldehyde Synonym
- 4-Formyl-2,1,3-benzoxadiazole Synonym
- 4-Benzofurazanylcarboxaldehyde Synonym
- 2,1,3-Benzoxadiazole-4-aldehyde Synonym
- 2,1,3-Benzoxadiazole-4-carbaldehyde Synonym
- Benzo[c][1,2,5]oxadiazole-4-carboxaldehyde Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.12 g/mol | CAS Common Chemistry |
| 148.12099999999998 g/mol | RDKit | |
| 148.121 g/mol | RDKit | |
| 149.129 g/mol | chempirical lib | |
| Canonical SMILES | O=CC1=CC=CC2=NON=C21 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O2/c10-4-5-2-1-3-6-7(5)9-11-8-6/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YBBRQAXNTWMMFZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,1,3-Benzoxadiazole-4-carboxaldehyde | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.99 Ų | RDKit |
| 51.02 Ų | chempirical lib | |
| LogP | 1.0352999999999999 | RDKit |
| 1.0353 | RDKit | |
| Molar Refractivity | 37.191500000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 148.027277368 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 = 148.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O2.
