Record Information
Version1.0
Creation date2010-04-08 22:04:42 UTC
Update date2015-07-20 21:34:27 UTC
Primary IDFDB000784
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameDiazenedicarboxamide
DescriptionDiazenedicarboxamide belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.g. PhN=NPh azobenzene or diphenyldiazene. Diazenedicarboxamide is an odorless tasting compound. Based on a literature review a small amount of articles have been published on Diazenedicarboxamide.
CAS Number123-77-3
Structure
Thumb
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility0.41 g/LALOGPS
logP-1ALOGPS
logP-0.51ChemAxon
logS-2.4ALOGPS
pKa (Strongest Acidic)3.04ChemAxon
pKa (Strongest Basic)1.93ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area112.88 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity45.36 m³·mol⁻¹ChemAxon
Polarizability9.48 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC2H4N4O2
IUPAC name(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid
InChI IdentifierInChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
InChI KeyXOZUGNYVDXMRKW-AATRIKPKSA-N
Isomeric SMILESOC(=N)\N=N\C(O)=N
Average Molecular Weight116.0788
Monoisotopic Molecular Weight116.033425392
Classification
Description Belongs to the class of organic compounds known as azo compounds. These are derivatives of diazene(diimide), HN=NH, wherein both hydrogens are substituted by hydrocarbyl groups, e.G. PhN=NPh azobenzene or diphenyldiazene.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAzo compounds
Direct ParentAzo compounds
Alternative Parents
Substituents
  • Azo compound
  • Organic 1,3-dipolar compound
  • Propargyl-type 1,3-dipolar organic compound
  • Carboximidic acid derivative
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Imine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
Physiological effect

Health effect:

Disposition

Route of exposure:

Source:

Biological location:

Role

Industrial application:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
GC-MSDiazenedicarboxamide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d9507c6601ed8a1597f5Spectrum
GC-MSDiazenedicarboxamide, non-derivatized, GC-MS Spectrumsplash10-0006-9000000000-d9507c6601ed8a1597f5Spectrum
Predicted GC-MSDiazenedicarboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-0006-9000000000-c307f8e6893df84fd2ceSpectrum
Predicted GC-MSDiazenedicarboxamide, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positivesplash10-01b9-4900000000-232f2521a6984367eb01Spectrum
Predicted GC-MSDiazenedicarboxamide, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00xr-9600000000-911e5d6523695f11747d2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9200000000-05b9dcc86a3c5daa28252016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-1ccba6e08aa707e5f9d62016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-9400000000-94d273da4c163d9188ca2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0fk9-9000000000-f5939e858def38d57aa32016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-25ff1dc3f963a249f5d82016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-9200000000-723f50b9a3b4f67ac2c02021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-9000000000-f2a1ebbed095f8bd69882021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-90726b17dc36e29c52992021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014l-7900000000-04389a0e6ed5af1cd5ba2021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0006-9000000000-e0c6e70e64689ecbab862021-09-24View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-052f-9000000000-c04342d4a4666f27eb472021-09-24View Spectrum
NMRNot Available
ChemSpider ID4575589
ChEMBL IDCHEMBL28517
KEGG Compound IDNot Available
Pubchem Compound ID5462814
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB29616
CRC / DFC (Dictionary of Food Compounds) IDBHG11-N:BHG19-V
EAFUS ID267
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDrw1040011
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
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Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
Flavours
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference