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5-Nitroisatoic Anhydride
CAS: 4693-02-1 | C8H4N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4693-02-1
Molecular Formula:
C8H4N2O5
Molecular Mass:
208.13 g/mol
Names and Synonyms:
5-Nitroisatoic Anhydride
2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro-
6-Nitro-2H-3,1-benzoxazine-2,4(1H)-dione
5-Nitroisatoic anhydride
6-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione
NSC 73615
6-Nitro-benzo[d][1,3]oxazine-2,4-dione
Identifiers:
SMILES:
O=c1oc(O)nc2ccc([N+](=O)[O-])cc12
InChI:
InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12)
Key Properties
Melting Point
224-232 °C (decomp)
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.13 g/mol | CAS Common Chemistry |
| 208.12899999999996 g/mol | RDKit | |
| 208.012021228 g/mol | RDKit | |
| Canonical SMILES | O=C1OC(=O)C2=CC(=CC=C2N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H4N2O5/c11-7-5-3-4(10(13)14)1-2-6(5)9-8(12)15-7/h1-3H,(H,9,12) | CAS Common Chemistry |
| InChI Key | InChIKey=WWUBAHSWMPFIQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 224-232 °C (decomp) | CAS Common Chemistry |
| Name | 5-Nitroisatoic anhydride | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 106.47 Ų | RDKit |
| LogP | 0.8017999999999998 | RDKit |
| Molar Refractivity | 48.59820000000001 | RDKit |
