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Showing NP-Card for 3-vinylpyridine (NP0291386)

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Record Information
Version1.0
Created at2022-09-09 22:27:29 UTC
Updated at2022-09-09 22:27:29 UTC
NP-MRD IDNP0291386
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-vinylpyridine
Description 3-vinylpyridine is found in Nicotiana tabacum. It was first documented in 2009 (PMID: 19662106). 3-Vinylpyridine is a strong basic compound (based on its pKa) (PMID: 31561543).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0291386 (3-vinylpyridine)


  Mrv1652304272018182D          

  8  8  0  0  0  0            999 V2000
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    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
    0.4125   -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
   -0.8250    0.0000    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
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
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3D MOL for NP0291386 (3-vinylpyridine)

     RDKit          3D

 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.6206   -0.7397    0.0316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7337    0.1738    0.3351 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3136    0.0521    0.0704 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5671    1.0842    0.4309 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205    1.0192    0.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4549   -0.0979   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296   -1.0957   -0.7566 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2824   -1.0286   -0.5284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2837   -1.6454   -0.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6885   -0.5858    0.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1125    1.0846    0.8218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1259    1.9492    0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5940    1.8220    0.4848 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267   -0.1273   -0.5745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3486   -1.8646   -0.8323 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  8  2  0
  8  7  1  0
  7  6  2  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  1  9  1  0
  1 10  1  0
  2 11  1  0
  8 15  1  0
  6 14  1  0
  5 13  1  0
  4 12  1  0
M  END
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3D SDF for NP0291386 (3-vinylpyridine)


  Mrv1652304272018182D          

  8  8  0  0  0  0            999 V2000
   -1.6500   -1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250   -1.4290    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
    0.4125   -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
   -0.8250    0.0000    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
   -0.4125    0.7145    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0291386

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C=CC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2

> <INCHI_KEY>
DPZYLEIWHTWHCU-UHFFFAOYSA-N

> <FORMULA>
C7H7N

> <MOLECULAR_WEIGHT>
105.14

> <EXACT_MASS>
105.057849229

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
11.51400085512647

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-ethenylpyridine

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
1.4922754569999999

> <ALOGPS_LOGS>
-0.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.924551055766599

> <JCHEM_POLAR_SURFACE_AREA>
12.89

> <JCHEM_REFRACTIVITY>
33.587399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pyridine, 3-ethenyl-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0291386 (3-vinylpyridine)

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PDB for NP0291386 (3-vinylpyridine)
HEADER    PROTEIN                                 27-APR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-APR-20         0                                  
HETATM    1  C   UNK     0      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.540  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.770   1.334   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.540   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.770  -1.334   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0      -0.770   1.334   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    7                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    7    8                                                       
CONECT    7    2    4    6                                                  
CONECT    8    5    6                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0291386 (3-vinylpyridine)
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SMILES for NP0291386 (3-vinylpyridine)
C=CC1=CN=CC=C1
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INCHI for NP0291386 (3-vinylpyridine)
InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2
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View in JSmol
Synonyms
ValueSource
3-EthenylpyridineMeSH
Chemical FormulaC7H7N
Average Mass105.1400 Da
Monoisotopic Mass105.05785 Da
IUPAC Name3-ethenylpyridine
Traditional Namepyridine, 3-ethenyl-
CAS Registry NumberNot Available
SMILES
C=CC1=CN=CC=C1
InChI Identifier
InChI=1S/C7H7N/c1-2-7-4-3-5-8-6-7/h2-6H,1H2
InChI KeyDPZYLEIWHTWHCU-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Nicotiana tabacumLOTUS Database
Chemical Taxonomy
ClassificationNot classified
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
logP1.36ALOGPS
logP1.49ChemAxon
logS-0.42ALOGPS
pKa (Strongest Basic)4.92ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.89 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.59 m³·mol⁻¹ChemAxon
Polarizability11.51 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13634  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkVinylpyridine  
METLIN IDNot Available
PubChem Compound14272  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Nieswandt K, Georgopanos P, Abetz C, Filiz V, Abetz V: Synthesis of Poly(3-vinylpyridine)-Block-Polystyrene Diblock Copolymers via Surfactant-Free RAFT Emulsion Polymerization. Materials (Basel). 2019 Sep 26;12(19). pii: ma12193145. doi: 10.3390/ma12193145. [PubMed:31561543  ] 
  2. Koszowski B, Goniewicz ML, Czogala J, Zymelka A, Sobczak A: Simultaneous determination of nicotine and 3-vinylpyridine in single cigarette tobacco smoke and in indoor air using direct extraction to solid phase. Int J Environ Anal Chem. 2009 Jan;89(2):105-117. doi: 10.1080/03067310802549946. [PubMed:19662106  ] 
  3. LOTUS database [Link]