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Molecule
Furagin
CAS: 1672-88-4 · C10H8N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1672-88-4
- Molecular Formula
- C10H8N4O5
- Molecular Mass
- 264.20 g/mol
Identifiers
CAS Registry Number
1672-88-4
SMILES
O=C1N=C(O)CN1N=CC=Cc1ccc([N+](=O)[O-])o1
InChI Key
DECBQELQORZLLP-UHFFFAOYSA-N
InChI
InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16)
Names and Synonyms
- Furagin Common Name
- 2,4-Imidazolidinedione, 1-[[3-(5-nitro-2-furanyl)-2-propen-1-ylidene]amino]- Synonym
- Hydantoin, 1-[[3-(5-nitro-2-furyl)allylidene]amino]- Synonym
- 2,4-Imidazolidinedione, 1-[[3-(5-nitro-2-furanyl)-2-propenylidene]amino]- Synonym
- 1-[[3-(5-Nitro-2-furanyl)-2-propen-1-ylidene]amino]-2,4-imidazolidinedione Synonym
- Furagin Synonym
- NF 416 Synonym
- N-[β-(5-Nitro-2-furyl)allylidene]-1-aminohydantoin Synonym
- 1-[3-(5-Nitro-2-furyl)allylideneamino]hydantoin Synonym
- Furazidine Synonym
- Furazidin Synonym
- 1-[3-(5-Nitro-2-furyl)allylidenamino]hydantoin Synonym
- F 35 Synonym
- Akritoin Synonym
- Furamags Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.20 g/mol | CAS Common Chemistry |
| 264.197 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN1N=CC=CC=2OC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C10H8N4O5/c15-8-6-13(10(16)12-8)11-5-1-2-7-3-4-9(19-7)14(17)18/h1-5H,6H2,(H,12,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=DECBQELQORZLLP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263 °C (decomp) | CAS Common Chemistry |
| Name | Furagin | CAS Common Chemistry |
| Heavy Atom Count | 19 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.54 Ų | RDKit |
| 112.56 Ų | chempirical lib | |
| LogP | 1.5789 | RDKit |
| Molar Refractivity | 65.05420000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 264.04946935600003 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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.
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MW = 264.20 g/mol. Edit any field — others recompute live.
