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Molecule
3,4-Dihydro-3-Hydroxy-4-Oxo-1,2,3-Benzotriazine
CAS: 28230-32-2 · C7H5N3O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 28230-32-2
- Molecular Formula
- C7H5N3O2
- Molecular Mass
- 163.14 g/mol
Identifiers
CAS Registry Number
28230-32-2
SMILES
O=c1c2ccccc2nnn1O
InChI Key
HJBLUNHMOKFZQX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H
Names and Synonyms
- 3,4-Dihydro-3-Hydroxy-4-Oxo-1,2,3-Benzotriazine Systematic Name
- 1,2,3-Benzotriazin-4(3H)-one, 3-hydroxy- Synonym
- 3-Hydroxy-1,2,3-benzotriazin-4(3H)-one Synonym
- 3-Hydroxy-4-oxo-3,4-dihydro-1,2,3-benzotriazine Synonym
- 3-Hydroxy-1,2,3-benzotriazin-4-one Synonym
- 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine Synonym
- 3-Hydroxy-3,4-dihydro-4-oxo-1,2,3-benzotriazine Synonym
- HODhbt Synonym
- 3-Hydroxy-1,2,3-benzotriazine-4(3H)-one Synonym
- DhbtOH Synonym
- NSC 279266 Synonym
- HOOBt Synonym
- 3-Hydroxy-3,4-dihydro-1,2,3-benzotriazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.14 g/mol | CAS Common Chemistry |
| 163.136 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2N=NN1O | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O2/c11-7-5-3-1-2-4-6(5)8-9-10(7)12/h1-4,12H | CAS Common Chemistry |
| InChI Key | InChIKey=HJBLUNHMOKFZQX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 186-187 °C (decomp) @ Solvent: Ethanol, Water | CAS Common Chemistry |
| Name | 3,4-Dihydro-3-hydroxy-4-oxo-1,2,3-benzotriazine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 68.01 Ų | RDKit |
| 74.02 Ų | chempirical lib | |
| LogP | 0.02879999999999977 | RDKit |
| 0.0288 | RDKit | |
| Molar Refractivity | 40.9825 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.0381764 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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40
20
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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 = 163.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5N3O2.
