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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 Weight:
238.159 g/mol
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
Identifiers:
SMILES:
O=C1N=C(O)CN1N=Cc1ccc([N+](=O)[O-])o1
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)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 121.54 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.9138000000000001 | RDKit |
| molecular_mass | 238.16 g/mol | Legacy Database |
| cas-canonical-smile | O=C1NC(=O)CN1N=CC=2OC(=CC2)N(=O)=O None | Legacy Database |
| cas-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) None | Legacy Database |
| cas-inchi-key | InChIKey=NXFQHRVNIOXGAQ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 263 °C None | Legacy Database |
| cas-name | Furantoin None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 55.12220000000001 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 238.159 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 238.033819292 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 17 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |