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Molecule
5-Nitrobenzotriazole
CAS: 2338-12-7 · C6H4N4O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2338-12-7
- Molecular Formula
- C6H4N4O2
- Molecular Mass
- 164.12 g/mol
Identifiers
CAS Registry Number
2338-12-7
SMILES
O=[N+]([O-])c1ccc2nn[nH]c2c1
InChI Key
AOCDQWRMYHJTMY-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9)
Names and Synonyms
- 5-Nitrobenzotriazole Synonym
- 1H-Benzotriazole, 6-nitro- Synonym
- 1H-Benzotriazole, 5-nitro- Synonym
- Benzotriazole, 5-nitro- Synonym
- 6-Nitro-1H-benzotriazole Synonym
- 6-Nitrobenzotriazole Synonym
- 5-Nitrobenzotriazole Synonym
- 5-Nitro-1H-benzotriazole Synonym
- NSC 3132 Synonym
- NSC 66476 Synonym
- Verzone N-BTA Synonym
- 5-Nitro-1H-benzo[d][1,2,3]triazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.12 g/mol | CAS Common Chemistry |
| 164.124 g/mol | RDKit | |
| 165.132 g/mol | chempirical lib | |
| Canonical SMILES | O=N(=O)C=1C=CC=2N=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H4N4O2/c11-10(12)4-1-2-5-6(3-4)8-9-7-5/h1-3H,(H,7,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=AOCDQWRMYHJTMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 217 °C | CAS Common Chemistry |
| Name | 5-Nitrobenzotriazole | 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 | 84.71000000000001 Ų | RDKit |
| 84.71 Ų | RDKit | |
| LogP | 0.8660999999999999 | RDKit |
| 0.8661 | RDKit | |
| Molar Refractivity | 40.5431 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.033425368 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
