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Molecule
Furil, Dioxime
CAS: 522-27-0 · C10H8N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 522-27-0
- Molecular Formula
- C10H8N2O4
- Molecular Mass
- 220.18 g/mol
Identifiers
CAS Registry Number
522-27-0
SMILES
ON=C(C(=NO)c1ccco1)c1ccco1
InChI Key
RBOZTFPIXJBLPK-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H
Names and Synonyms
- Furil, Dioxime Systematic Name
- 1,2-Ethanedione, 1,2-di-2-furanyl-, 1,2-dioxime Synonym
- Furil, dioxime Synonym
- Ethanedione, di-2-furanyl-, dioxime Synonym
- Di-2-furylglyoxime Synonym
- α-Furil dioxime Synonym
- Bis(2-furyl)glyoxime Synonym
- NSC 5055 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.18 g/mol | CAS Common Chemistry |
| 220.184 g/mol | RDKit | |
| Canonical SMILES | ON=C(C=1OC=CC1)C(=NO)C=2OC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N2O4/c13-11-9(7-3-1-5-15-7)10(12-14)8-4-2-6-16-8/h1-6,13-14H | CAS Common Chemistry |
| InChI Key | InChIKey=RBOZTFPIXJBLPK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 167 °C | CAS Common Chemistry |
| Name | Furil, dioxime | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 91.46000000000001 Ų | RDKit |
| 91.46 Ų | RDKit | |
| LogP | 1.9294 | RDKit |
| Molar Refractivity | 54.06300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 220.048406736 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 220.18 g/mol. Edit any field — others recompute live.
