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Molecule
6-Nitro-2-Benzoxazolone
CAS: 4694-91-1 · C7H4N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4694-91-1
- Molecular Formula
- C7H4N2O4
- Molecular Mass
- 180.12 g/mol
Identifiers
CAS Registry Number
4694-91-1
SMILES
O=[N+]([O-])c1ccc2nc(O)oc2c1
InChI Key
JGYJZHYTADCWIK-UHFFFAOYSA-N
InChI
InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10)
Names and Synonyms
- 6-Nitro-2-Benzoxazolone Systematic Name
- 2(3H)-Benzoxazolone, 6-nitro- Synonym
- 2-Benzoxazolinone, 6-nitro- Synonym
- 6-Nitro-2(3H)-benzoxazolone Synonym
- 6-Nitrobenzoxazolone Synonym
- 6-Nitrobenzoxazolin-2-one Synonym
- 6-Nitro-2-benzoxazolone Synonym
- 6-Nitro-3H-benzoxazol-2-one Synonym
- 6-Nitrobenzo[d]oxazol-2(3H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 180.12 g/mol | CAS Common Chemistry |
| 180.119 g/mol | RDKit | |
| 181.127 g/mol | chempirical lib | |
| Canonical SMILES | O=C1OC2=CC(=CC=C2N1)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C7H4N2O4/c10-7-8-5-2-1-4(9(11)12)3-6(5)13-7/h1-3H,(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=JGYJZHYTADCWIK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 241 °C | CAS Common Chemistry |
| Name | 6-Nitro-2-benzoxazolone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 89.4 Ų | RDKit |
| LogP | 1.4415999999999998 | RDKit |
| 1.4416 | RDKit | |
| Molar Refractivity | 42.32820000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 180.017106608 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 180.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4N2O4.
