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Showing NP-Card for 3-pyridinecarboxaldehyde (NP0290130)

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Record Information
Version2.0
Created at2022-09-09 20:40:24 UTC
Updated at2022-09-09 20:40:25 UTC
NP-MRD IDNP0290130
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-pyridinecarboxaldehyde
Description 3-pyridinecarboxaldehyde is found in Capparis spinosa. 3-pyridinecarboxaldehyde was first documented in 2008 (PMID: 18435535).
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0290130 (3-pyridinecarboxaldehyde)


  Mrv1652306141617282D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
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3D MOL for NP0290130 (3-pyridinecarboxaldehyde)

     RDKit          3D

 13 13  0  0  0  0  0  0  0  0999 V2000
    2.6979    1.1731   -0.2599 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2037    0.0282   -0.1411 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7514   -0.0931   -0.0402 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0717    1.0126   -0.0731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4268    0.8415    0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0323   -0.4024    0.1589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1898   -1.4526    0.1863 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1445   -1.3291    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8744   -0.8127   -0.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3957    1.9897   -0.1774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0537    1.7302   -0.0031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1061   -0.4896    0.2333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8126   -2.1957    0.1170 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  3  1  0
  2  9  1  0
  4 10  1  0
  5 11  1  0
  6 12  1  0
  8 13  1  0
M  END
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3D SDF for NP0290130 (3-pyridinecarboxaldehyde)


  Mrv1652306141617282D          

  8  8  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0290130

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

> <INCHI_KEY>
QJZUKDFHGGYHMC-UHFFFAOYSA-N

> <FORMULA>
C6H5NO

> <MOLECULAR_WEIGHT>
107.112

> <EXACT_MASS>
107.037113785

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
10.356175445162634

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pyridine-3-carbaldehyde

> <ALOGPS_LOGP>
0.20

> <JCHEM_LOGP>
0.46807573366666677

> <ALOGPS_LOGS>
0.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.8754774501691434

> <JCHEM_POLAR_SURFACE_AREA>
29.96

> <JCHEM_REFRACTIVITY>
30.485099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-pyridinecarboxaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0290130 (3-pyridinecarboxaldehyde)

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PDB for NP0290130 (3-pyridinecarboxaldehyde)
HEADER    PROTEIN                                 14-JUN-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-JUN-16         0                                  
HETATM    1  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END

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3D PDB for NP0290130 (3-pyridinecarboxaldehyde)
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SMILES for NP0290130 (3-pyridinecarboxaldehyde)
O=CC1=CC=CN=C1
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INCHI for NP0290130 (3-pyridinecarboxaldehyde)
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
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View in JSmol
Synonyms
ValueSource
3-PyridinecarboxaldehydeChEBI
NicotinaldehydeChEBI
Pyridine-3-aldehydeChEBI
3-PyridinaldehydeMeSH
Chemical FormulaC6H5NO
Average Mass107.1120 Da
Monoisotopic Mass107.03711 Da
IUPAC Namepyridine-3-carbaldehyde
Traditional Name3-pyridinecarboxaldehyde
CAS Registry NumberNot Available
SMILES
O=CC1=CC=CN=C1
InChI Identifier
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
InChI KeyQJZUKDFHGGYHMC-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
Capparis spinosaLOTUS Database
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as pyridine carboxaldehydes. These are aromatic compounds containing a pyridine ring which bears a carboxaldehyde group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyridines and derivatives  
Sub ClassPyridine carboxaldehydes  
Direct ParentPyridine carboxaldehydes  
Alternative Parents
Substituents
  • 3-pyridine carboxaldehyde
    • 

  • Aryl-aldehyde
    • 

  • Heteroaromatic compound
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organic oxygen compound
    • 

  • Organopnictogen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Aldehyde
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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
logP0.2ALOGPS
logP0.47ChemAxon
logS0.24ALOGPS
pKa (Strongest Basic)3.88ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area29.96 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity30.49 m³·mol⁻¹ChemAxon
Polarizability10.36 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 IDNot Available
KEGG Compound IDC07327  
BioCyc IDCPD-9060  
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10371  
PDB IDNot Available
ChEBI ID28345  
Good Scents IDNot Available
References
General References
  1. Chen B, Zhao X, Putkham A, Hong K, Lobkovsky EB, Hurtado EJ, Fletcher AJ, Thomas KM: Surface interactions and quantum kinetic molecular sieving for H2 and D2 adsorption on a mixed metal-organic framework material. J Am Chem Soc. 2008 May 21;130(20):6411-23. doi: 10.1021/ja710144k. Epub 2008 Apr  25. [PubMed:18435535  ] 
  2. Anaflous A, Albay H, Benchat NE, El Bali B, Dusek M, Fejfarova K: 2-Phenyl-imidazo[1,2-a]pyridine-3-carbaldehyde. Acta Crystallogr Sect E Struct Rep Online. 2008 Apr 26;64(Pt 5):o927. doi:  10.1107/S1600536808011306. [PubMed:21202408  ] 
  3. Horlacher OP, Hartkoorn RC, Cole ST, Altmann KH: Synthesis and antimycobacterial activity of 2,1'-dihydropyridomycins. ACS Med Chem Lett. 2012 Dec 18;4(2):264-8. doi: 10.1021/ml300385q. eCollection  2013 Feb 14. [PubMed:24900646  ] 
  4. LOTUS database [Link]