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Molecule
Furantoin
CAS: 67-20-9 · C8H6N4O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 67-20-9
- Molecular Formula
- C8H6N4O5
- Molecular Mass
- 238.16 g/mol
Identifiers
CAS Registry Number
67-20-9
SMILES
O=C1N=C(O)CN1N=Cc1ccc([N+](=O)[O-])o1
InChI Key
NXFQHRVNIOXGAQ-UHFFFAOYSA-N
InChI
InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14)
Names and Synonyms
- Furantoin Synonym
- 2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]- Synonym
- Hydantoin, 1-[(5-nitrofurfurylidene)amino]- Synonym
- 1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione Synonym
- Chemiofuran Synonym
- Furadantin Synonym
- Furadantoin Synonym
- Furadonin Synonym
- Furadonine Synonym
- Furatoin Synonym
- Nifurantin Synonym
- Nitrofurantoin Synonym
- N-(5-Nitro-2-furfurylidene)-1-aminohydantoin Synonym
- 1-[(5-Nitrofurfurylidene)amino]hydantoin Synonym
- Furantoin Synonym
- Ituran Synonym
- N-(5-Nitrofurfurylidene)-1-aminohydantoin Synonym
- N-(5-Nitro-2-furfurylidine)-1-aminohydantoin Synonym
- 1-(5-Nitro-2-furfurylideneamino)hydantoin Synonym
- Berkfurin Synonym
- Furadoine Synonym
- Furobactina Synonym
- Orafuran Synonym
- Urizept Synonym
- Trantoin Synonym
- Urolong Synonym
- Urodin Synonym
- Cyantin Synonym
- Furachel Synonym
- Furalan Synonym
- Macrodantin Synonym
- Urantoin Synonym
- Welfurin Synonym
- Zoofurin Synonym
- 5-Nitrofurantoin Synonym
- Furadontin Synonym
- Furina Synonym
- 1-(5-Nitro-2-furfurylidenamino)hydantoin Synonym
- Urofurin Synonym
- Fur-ren Synonym
- Novofuran Synonym
- Nitoin Synonym
- Macrobid Synonym
- Furadantine MC Synonym
- Furophen T-Caps Synonym
- Furadoin Synonym
- Parfuran Synonym
- Furantoina Synonym
- Cystit Synonym
- FuaMed Synonym
- Uro-Tablinen Synonym
- NSC 2107 Synonym
- NSC 44150 Synonym
- Macrofuran Synonym
- Uvamin Synonym
- 1-[[(5-Nitro-2-furyl)methylene]amino]-2,4-imidazolidinone Synonym
- 1-[(5-Nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.16 g/mol | CAS Common Chemistry |
| 238.159 g/mol | RDKit | |
| Canonical SMILES | O=C1NC(=O)CN1N=CC=2OC(=CC2)N(=O)=O | CAS Common Chemistry |
| InChI | InChI=1S/C8H6N4O5/c13-6-4-11(8(14)10-6)9-3-5-1-2-7(17-5)12(15)16/h1-3H,4H2,(H,10,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=NXFQHRVNIOXGAQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | Furantoin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 121.54 Ų | RDKit |
| 112.56 Ų | chempirical lib | |
| LogP | 0.9138000000000001 | RDKit |
| 0.9138 | RDKit | |
| Molar Refractivity | 55.12220000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 238.033819292 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 238.16 g/mol. Edit any field — others recompute live.
