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Showing NP-Card for 3,5-Dimethyl-2-vinylpyrazine (NP0048076)

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Record Information
Version2.0
Created at2022-03-17 20:50:42 UTC
Updated at2022-03-17 20:50:42 UTC
NP-MRD IDNP0048076
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,5-Dimethyl-2-vinylpyrazine
Description3,5-Dimethyl-2-vinylpyrazine, also known as bis(2-nitrophenyl)sulfilimine, belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 3,5-Dimethyl-2-vinylpyrazine is a moderately basic compound (based on its pKa). 3,5-Dimethyl-2-vinylpyrazine is an earthy and musty tasting compound. Outside of the human body, 3,5-Dimethyl-2-vinylpyrazine has been detected, but not quantified in, coffee and coffee products. This could make 3,5-dimethyl-2-vinylpyrazine a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)


  Mrv0541 02241217152D          

 10 10  0  0  0  0            999 V2000
   -1.0699    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
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3D MOL for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)

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3D SDF for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)

  Mrv0541 02241217152D          

 10 10  0  0  0  0            999 V2000
   -1.0699    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0699   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566   -0.8247    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552   -0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3552    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.8233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698    0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0698   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7846    0.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7846   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  9  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0048076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN=C(C=C)C(C)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3

> <INCHI_KEY>
ZUOLEJGELMNGPM-UHFFFAOYSA-N

> <FORMULA>
C8H10N2

> <MOLECULAR_WEIGHT>
134.1784

> <EXACT_MASS>
134.08439833

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.206881110127236

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethenyl-3,5-dimethylpyrazine

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
0.771004476

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.0906692827225237

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
40.1664

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.66e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-ethenyl-3,5-dimethylpyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)
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PDB for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)
HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -1.997   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.997  -0.770   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -0.666  -1.539   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       0.663  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.663   0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.666   1.537   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.997   1.539   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.997  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.331   0.770   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.331  -1.539   0.000  0.00  0.00           C+0
CONECT    1    2    6                                                       
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    8                                                  
CONECT    5    4    6    7                                                  
CONECT    6    1    5                                                       
CONECT    7    5    9                                                       
CONECT    8    4                                                            
CONECT    9    7                                                            
CONECT   10    2                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END

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3D PDB for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)
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SMILES for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)
CC1=CN=C(C=C)C(C)=N1
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INCHI for NP0048076 (3,5-Dimethyl-2-vinylpyrazine)
InChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3
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Synonyms
ValueSource
2-Ethenyl-3,5-dimethylpyrazine, 9ciHMDB
Bis(2-nitrophenyl)sulfilimineHMDB
Chemical FormulaC8H10N2
Average Mass134.1784 Da
Monoisotopic Mass134.08440 Da
IUPAC Name2-ethenyl-3,5-dimethylpyrazine
Traditional Name2-ethenyl-3,5-dimethylpyrazine
CAS Registry Number157615-33-3
SMILES
CC1=CN=C(C=C)C(C)=N1
InChI Identifier
InChI=1S/C8H10N2/c1-4-8-7(3)10-6(2)5-9-8/h4-5H,1H2,2-3H3
InChI KeyZUOLEJGELMNGPM-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Coffea arabica L.FooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephoraFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic 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
logP1.37ALOGPS
logP0.77ChemAxon
logS-0.91ALOGPS
pKa (Strongest Basic)2.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.17 m³·mol⁻¹ChemAxon
Polarizability15.21 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0034891  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB013467  
KNApSAcK IDNot Available
Chemspider ID4934645  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound6429268  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available