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2H-1,3-Benzoxazine-2,4(3H)-Dione
CAS: 2037-95-8 | C8H5NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2037-95-8
Molecular Formula:
C8H5NO3
Molecular Mass:
163.13 g/mol
Names and Synonyms:
2H-1,3-Benzoxazine-2,4(3H)-Dione
2H-1,3-Benzoxazine-2,4(3H)-dione
Carsalam
4H-1,3-Benzoxazine-2,4(3H)-dione
3,4-Dihydro-1,3-benzoxazine-3,4-dione
3,4-Dihydro-1,3-benzoxazine-2,4-dione
1,3-Benzoxazine-2,4-dione
2,4-Dioxo-3,4-dihydro-2H-1,3-benzoxazine
Beaprine
Ruhmal
Oxophenhydroxazine
Carbonylsalicylamide
CSA
NSC 36166
2H-Benzo[e][1,3]oxazine-2,4(3H)-dione
3,4-Dihydro-2H-1,3-benzoxazine-2,4-dione
Identifiers:
SMILES:
O=c1nc(O)c2ccccc2o1
InChI:
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
Key Properties
Melting Point
229-230 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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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 |
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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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.13 g/mol | CAS Common Chemistry |
| 163.13199999999995 g/mol | RDKit | |
| 163.02694302 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=CC=CC2C(=O)N1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=OAYRYNVEFFWSHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 229-230 °C | CAS Common Chemistry |
| Name | 2H-1,3-Benzoxazine-2,4(3H)-dione | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 63.33 Ų | RDKit |
| LogP | 0.8936 | RDKit |
| Molar Refractivity | 41.94380000000002 | RDKit |
