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Molecule
5-Nitroisatoic Anhydride
CAS: 4693-02-1 · C8H4N2O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4693-02-1
- Molecular Formula
- C8H4N2O5
- Molecular Mass
- 208.13 g/mol
Identifiers
CAS Registry Number
4693-02-1
SMILES
O=c1oc(O)nc2ccc([N+](=O)[O-])cc12
InChI Key
WWUBAHSWMPFIQZ-UHFFFAOYSA-N
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)
Names and Synonyms
- 5-Nitroisatoic Anhydride Systematic Name
- 2H-3,1-Benzoxazine-2,4(1H)-dione, 6-nitro- Synonym
- 6-Nitro-2H-3,1-benzoxazine-2,4(1H)-dione Synonym
- 5-Nitroisatoic anhydride Synonym
- 6-Nitro-1H-benzo[d][1,3]oxazine-2,4-dione Synonym
- NSC 73615 Synonym
- 6-Nitro-benzo[d][1,3]oxazine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 208.13 g/mol | CAS Common Chemistry |
| 208.12899999999996 g/mol | RDKit | |
| 208.129 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 |
| 97.19 Ų | chempirical lib | |
| LogP | 0.8017999999999998 | RDKit |
| 0.8018 | RDKit | |
| Molar Refractivity | 48.59820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 208.012021228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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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.
External Resources
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MW = 208.13 g/mol. Edit any field — others recompute live.
