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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
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
LogP 0.9138000000000001 RDKit

Topological

Property Value Source
Topological Polar Surface Area 121.54 Ų RDKit

Molar

Property Value Source
Molar Refractivity 55.12220000000001 RDKit

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