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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 Weight:
147.13699999999997 g/mol
Names and Synonyms:
1,2,3-Benzotriazin-4(3H)-One
1,2,3-Benzotriazin-4(3H)-one
1,2,3-Benzotriazin-4(1H)-one
Benzazimide
Benzazimidone
4-Ketobenz-1,2,3-triazine
3,4-Dihydro-4-oxo-1,2,3-benzotriazine
NSC 13563
NSC 20121
Benzo[d][1,2,3]triazin-4(3H)-one
1,4-Dihydro-1,2,3-benzotriazin-4-one
1H-Benzo[d][1,2,3]triazin-4-one
1H-1,2,3-Benzotriazin-4-one
3,4-Dihydro-1,2,3-benzotriazin-4-one
Identifiers:
SMILES:
Oc1nnnc2ccccc12
InChI:
InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 147.14 g/mol | Legacy Database |
| cas-canonical-smile | O=C1N=NNC=2C=CC=CC12 None | Legacy Database |
| cas-inchi | InChI=1S/C7H5N3O/c11-7-5-3-1-2-4-6(5)8-10-9-7/h1-4H,(H,8,9,11) None | Legacy Database |
| cas-inchi-key | InChIKey=DMSSTTLDFWKBSX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 210 °C (decomp) None | Legacy Database |
| cas-name | 1,2,3-Benzotriazin-4(3H)-one None | Legacy Database |
| LogP | 0.7303999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 147.13699999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 147.04326178 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 11 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 2 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.900000000000006 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.99780000000002 | RDKit |
