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Furantoin
CAS: 67-20-9 | C8H6N4O5
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
67-20-9
Molecular Formula:
C8H6N4O5
Molecular Weight:
238.159 g/mol
Names and Synonyms:
Furantoin
2,4-Imidazolidinedione, 1-[[(5-nitro-2-furanyl)methylene]amino]-
Hydantoin, 1-[(5-nitrofurfurylidene)amino]-
1-[[(5-Nitro-2-furanyl)methylene]amino]-2,4-imidazolidinedione
Chemiofuran
Furadantin
Furadantoin
Furadonin
Furadonine
Furatoin
Nifurantin
Nitrofurantoin
N-(5-Nitro-2-furfurylidene)-1-aminohydantoin
1-[(5-Nitrofurfurylidene)amino]hydantoin
Furantoin
Ituran
N-(5-Nitrofurfurylidene)-1-aminohydantoin
N-(5-Nitro-2-furfurylidine)-1-aminohydantoin
1-(5-Nitro-2-furfurylideneamino)hydantoin
Berkfurin
Furadoine
Furobactina
Orafuran
Urizept
Trantoin
Urolong
Urodin
Cyantin
Furachel
Furalan
Macrodantin
Urantoin
Welfurin
Zoofurin
5-Nitrofurantoin
Furadontin
Furina
1-(5-Nitro-2-furfurylidenamino)hydantoin
Urofurin
Fur-ren
Novofuran
Nitoin
Macrobid
Furadantine MC
Furophen T-Caps
Furadoin
Parfuran
Furantoina
Cystit
FuaMed
Uro-Tablinen
NSC 2107
NSC 44150
Macrofuran
Uvamin
1-[[(5-Nitro-2-furyl)methylene]amino]-2,4-imidazolidinone
1-[(5-Nitrofuran-2-yl)methylideneamino]imidazolidine-2,4-dione
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
| Category | Property | Value | Source |
|---|---|---|---|
| Topological | Topological Polar Surface Area | 121.54 Ų | RDKit |
| Physical Properties | 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 | 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) | Legacy Database | |
| cas-inchi-key | InChIKey=NXFQHRVNIOXGAQ-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 263 °C | Legacy Database | |
| cas-name | Furantoin | Legacy Database | |
| Molar | Molar Refractivity | 55.12220000000001 | RDKit |
| Molecular | Molecular Weight | 238.159 g/mol | RDKit |
| Exact | Exact Molecular Weight | 238.033819292 g/mol | RDKit |
| Heavy | Heavy Atom Count | 17 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 5 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 3 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
