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Showing NP-Card for 3-Butenenitrile (NP0046147)

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Record Information
Version2.0
Created at2022-03-17 19:49:15 UTC
Updated at2022-03-17 19:49:15 UTC
NP-MRD IDNP0046147
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-Butenenitrile
Description3-Butenenitrile, also known as allyl cyanide or allylnitrile, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 3-Butenenitrile is possibly neutral. Outside of the human body, 3-Butenenitrile has been detected, but not quantified in, a few different foods, such as brassicas, cabbages, and cauliflowers. This could make 3-butenenitrile a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0046147 (3-Butenenitrile)


  Mrv0541 05061305522D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
M  END
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3D MOL for NP0046147 (3-Butenenitrile)

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3D SDF for NP0046147 (3-Butenenitrile)

  Mrv0541 05061305522D          

  5  4  0  0  0  0            999 V2000
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0046147

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CCC#N

> <INCHI_IDENTIFIER>
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2

> <INCHI_KEY>
SJNALLRHIVGIBI-UHFFFAOYSA-N

> <FORMULA>
C4H5N

> <MOLECULAR_WEIGHT>
67.0892

> <EXACT_MASS>
67.042199165

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
7.2715744718541675

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
but-3-enenitrile

> <ALOGPS_LOGP>
0.61

> <JCHEM_LOGP>
0.6757196779999999

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
23.79

> <JCHEM_REFRACTIVITY>
20.895

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.43e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-butenenitrile

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0046147 (3-Butenenitrile)
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PDB for NP0046147 (3-Butenenitrile)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.080   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for NP0046147 (3-Butenenitrile)
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SMILES for NP0046147 (3-Butenenitrile)
C=CCC#N
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INCHI for NP0046147 (3-Butenenitrile)
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
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View in JSmol
Synonyms
ValueSource
1-Butene-4-nitrileHMDB
2-Butenol-1HMDB
3-Butenenitrile, 9ciHMDB
3-ButenonitrileHMDB
3-ButenylnitrileHMDB
3-Cyano-1-propeneHMDB
3-CyanopropeneHMDB
Allyl cyanideHMDB
AllylkyanidHMDB
AllylnitrileHMDB
beta -ButenonitrileHMDB
beta-ButenonitrileHMDB
But-3-enenitrileHMDB
CH2=chch2cnHMDB
Propene-3-nitrileHMDB
Vinyl-acetonitrileHMDB
VinylacetonitrileHMDB
3-ButenenitrileMeSH
Chemical FormulaC4H5N
Average Mass67.0892 Da
Monoisotopic Mass67.04220 Da
IUPAC Namebut-3-enenitrile
Traditional Name3-butenenitrile
CAS Registry Number109-75-1
SMILES
C=CCC#N
InChI Identifier
InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2
InChI KeySJNALLRHIVGIBI-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Brassica oleracea var. botrytisFooDB
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
KingdomOrganic compounds  
Super ClassOrganic nitrogen compounds  
ClassOrganonitrogen compounds  
Sub ClassOrganic cyanides  
Direct ParentNitriles  
Alternative Parents
Substituents
  • Nitrile
    • 

  • Carbonitrile
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • 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
logP0.61ALOGPS
logP0.68ChemAxon
logS-0.44ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area23.79 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity20.9 m³·mol⁻¹ChemAxon
Polarizability7.27 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0031323  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB003384  
KNApSAcK IDNot Available
Chemspider ID13876176  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8009  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available