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Molecule
2H-1,3-Benzoxazine-2,4(3H)-Dione
CAS: 2037-95-8 · C8H5NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2037-95-8
- Molecular Formula
- C8H5NO3
- Molecular Mass
- 163.13 g/mol
Identifiers
CAS Registry Number
2037-95-8
SMILES
O=c1nc(O)c2ccccc2o1
InChI Key
OAYRYNVEFFWSHK-UHFFFAOYSA-N
InChI
InChI=1S/C8H5NO3/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
Names and Synonyms
- 2H-1,3-Benzoxazine-2,4(3H)-Dione Synonym
- 2H-1,3-Benzoxazine-2,4(3H)-dione Synonym
- Carsalam Synonym
- 4H-1,3-Benzoxazine-2,4(3H)-dione Synonym
- 3,4-Dihydro-1,3-benzoxazine-3,4-dione Synonym
- 3,4-Dihydro-1,3-benzoxazine-2,4-dione Synonym
- 1,3-Benzoxazine-2,4-dione Synonym
- 2,4-Dioxo-3,4-dihydro-2H-1,3-benzoxazine Synonym
- Beaprine Synonym
- Ruhmal Synonym
- Oxophenhydroxazine Synonym
- Carbonylsalicylamide Synonym
- CSA Synonym
- NSC 36166 Synonym
- 2H-Benzo[e][1,3]oxazine-2,4(3H)-dione Synonym
- 3,4-Dihydro-2H-1,3-benzoxazine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.13 g/mol | CAS Common Chemistry |
| 163.13199999999995 g/mol | RDKit | |
| 163.132 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 |
| 58.89 Ų | chempirical lib | |
| LogP | 0.8936 | RDKit |
| Molar Refractivity | 41.94380000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 163.02694302 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 163.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H5NO3.
