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Molecule
1,2,3-Benzotriazin-4(3H)-One
CAS: 90-16-4 · C7H5N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 90-16-4
- Molecular Formula
- C7H5N3O
- Molecular Mass
- 147.14 g/mol
Identifiers
CAS Registry Number
90-16-4
SMILES
Oc1nnnc2ccccc12
InChI Key
DMSSTTLDFWKBSX-UHFFFAOYSA-N
InChI
InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
Names and Synonyms
- 1,2,3-Benzotriazin-4(3H)-One Synonym
- 1,2,3-Benzotriazin-4(3H)-one Synonym
- 1,2,3-Benzotriazin-4(1H)-one Synonym
- Benzazimide Synonym
- Benzazimidone Synonym
- 4-Ketobenz-1,2,3-triazine Synonym
- 3,4-Dihydro-4-oxo-1,2,3-benzotriazine Synonym
- NSC 13563 Synonym
- NSC 20121 Synonym
- Benzo[d][1,2,3]triazin-4(3H)-one Synonym
- 1,4-Dihydro-1,2,3-benzotriazin-4-one Synonym
- 1H-Benzo[d][1,2,3]triazin-4-one Synonym
- 1H-1,2,3-Benzotriazin-4-one Synonym
- 3,4-Dihydro-1,2,3-benzotriazin-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 147.14 g/mol | CAS Common Chemistry |
| 147.13699999999997 g/mol | RDKit | |
| 147.137 g/mol | RDKit | |
| Canonical SMILES | O=C1N=NNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11) | CAS Common Chemistry |
| InChI Key | InChIKey=DMSSTTLDFWKBSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 210 °C (decomp) | CAS Common Chemistry |
| Name | 1,2,3-Benzotriazin-4(3H)-one | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.900000000000006 Ų | RDKit |
| 58.9 Ų | RDKit | |
| 57.31 Ų | chempirical lib | |
| LogP | 0.7303999999999999 | RDKit |
| 0.7304 | RDKit | |
| Molar Refractivity | 38.99780000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 147.04326178 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 147.14 g/mol. Edit any field — others recompute live.
