ContaminantDB: 1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:13:32 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016076

Identification

Common Name

1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 2B

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone	Kegg
(1-(5-Nitro-2-furanyl)methyleneamino)imidazolin-2-one	MeSH

Chemical Formula

C₈H₈N₄O₄

Average Molecular Mass

224.176 g/mol

Monoisotopic Mass

224.055 g/mol

CAS Registry Number

555-84-0

IUPAC Name

1-[(E)-[(5-nitrofuran-2-yl)methylidene]amino]-4,5-dihydro-1H-imidazol-2-ol

Traditional Name

nifuradene

SMILES

[H]\C(=N/N1CCN=C1O)C1=CC=C(O1)N(=O)=O

InChI Identifier

InChI=1S/C8H8N4O4/c13-8-9-3-4-11(8)10-5-6-1-2-7(16-6)12(14)15/h1-2,5H,3-4H2,(H,9,13)/b10-5+

InChI Key

VSVAVMVWTLLTCH-BJMVGYQFSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrofurans. Nitrofurans are compounds containing a furan ring which bears a nitro group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Furans

Sub Class

Nitrofurans

Direct Parent

Nitrofurans

Alternative Parents

Substituents

Nitroaromatic compound
2-nitrofuran
Imidazolidinone
Semicarbazone
Imidazolidine
Semicarbazide
Heteroaromatic compound
C-nitro compound
Carbonic acid derivative
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Azacycle
Oxacycle
Organic zwitterion
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Organonitrogen compound
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

C-nitro compound (CHEBI:82352 )
furans (CHEBI:82352 )
semicarbazone (CHEBI:82352 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.3 g/L	ALOGPS
logP	0.37	ALOGPS
logP	0.96	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	1.59	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	107.15 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.56 m³·mol⁻¹	ChemAxon
Polarizability	20.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-1190000000-6a56c488976154cbbf7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-4390000000-57ab131ea87c2ee55a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9200000000-734aa1a0868918cdee6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-7090000000-2d2375016507eca1dc1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-5f2aefd43afcf1bc5efe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-c1279290a9a907a2ecd6	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

9568055

Kegg Compound ID

C19272

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone (CHEM016076)

Structure for CHEM016076: 1-[(5-Nitrofurfurylidene)amino]-2-imidazolidinone