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Showing NP-Card for Diazenedicarboxamide (NP0333802)

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Record Information
Version2.0
Created at2024-09-09 20:36:56 UTC
Updated at2024-09-09 20:36:56 UTC
NP-MRD IDNP0333802
Secondary Accession NumbersNone
Natural Product Identification
Common NameDiazenedicarboxamide
DescriptionBleaching agent for flour
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333802 (Diazenedicarboxamide)


  Mrv0541 09051416202D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
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3D MOL for NP0333802 (Diazenedicarboxamide)

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3D SDF for NP0333802 (Diazenedicarboxamide)

  Mrv0541 09051416202D          

  8  7  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.4289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  6  5  2  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333802

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OC(=N)\N=N\C(O)=N

> <INCHI_IDENTIFIER>
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+

> <INCHI_KEY>
XOZUGNYVDXMRKW-AATRIKPKSA-N

> <FORMULA>
C2H4N4O2

> <MOLECULAR_WEIGHT>
116.0788

> <EXACT_MASS>
116.033425392

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
9.483747924772825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid

> <ALOGPS_LOGP>
-1.02

> <JCHEM_LOGP>
-0.5118650853162052

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8292279099663777

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0379430618494365

> <JCHEM_PKA_STRONGEST_BASIC>
1.9307524773009925

> <JCHEM_POLAR_SURFACE_AREA>
112.88000000000001

> <JCHEM_REFRACTIVITY>
45.3584

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
azodicarbonamide

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0333802 (Diazenedicarboxamide)
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PDB for NP0333802 (Diazenedicarboxamide)
HEADER    PROTEIN                                 05-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-14         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       3.850   1.334   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.000  -2.667   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0       1.540   0.000   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  O   UNK     0       1.540   2.667   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      -2.310  -1.334   0.000  0.00  0.00           O+0
CONECT    1    3    5    7                                                  
CONECT    2    4    6    8                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    1    6                                                       
CONECT    6    2    5                                                       
CONECT    7    1                                                            
CONECT    8    2                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   14    0
END

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3D PDB for NP0333802 (Diazenedicarboxamide)
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SMILES for NP0333802 (Diazenedicarboxamide)
OC(=N)\N=N\C(O)=N
Download
INCHI for NP0333802 (Diazenedicarboxamide)
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
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Synonyms
ValueSource
1,1'-AzobiscarbamideHMDB
1,1'-Azobis[formamide]HMDB
1,1'-AzodiformamideHMDB
AZM 2SHMDB
Azobis ca 110bHMDB
Azobis ca 51CHMDB
AzobiscarbonamideHMDB
AzobiscarboxamideHMDB
AzobisformamideHMDB
AzocelHMDB
AzodicarbamideHMDB
AzodicarboamideHMDB
AzodicarbonamideHMDB
AzodicarboxamideHMDB
Azodicarboxylic acid diamideHMDB
AzodiformamideHMDB
Azoform aHMDB
AzoformamideHMDB
AzoplastoneHMDB
Celogen azHMDB
EviporHMDB
Genitron epcHMDB
Paramid K1HMDB
VinyforHMDB
1,1-AzobisformamideHMDB
(e)-N-[(C-Hydroxycarbonimidoyl)imino]carbamimidateGenerator
Chemical FormulaC2H4N4O2
Average Mass116.0788 Da
Monoisotopic Mass116.03343 Da
IUPAC Name(E)-N-[(C-hydroxycarbonimidoyl)imino]carbamimidic acid
Traditional Nameazodicarbonamide
CAS Registry NumberNot Available
SMILES
OC(=N)\N=N\C(O)=N
InChI Identifier
InChI=1S/C2H4N4O2/c3-1(7)5-6-2(4)8/h(H2,3,7)(H2,4,8)/b6-5+
InChI KeyXOZUGNYVDXMRKW-AATRIKPKSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
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
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
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
HMDB IDHMDB0029616  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB000784  
KNApSAcK IDNot Available
Chemspider ID4575589  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAzodicarbonamide  
METLIN IDNot Available
PubChem Compound5462814  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available