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Showing NP-Card for 3-(2-furyl) acrolein (NP0333424)

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Record Information
Version2.0
Created at2024-06-18 19:45:13 UTC
Updated at2024-09-03 04:22:25 UTC
NP-MRD IDNP0333424
Natural Product DOIhttps://doi.org/10.57994/2853
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-(2-furyl) acrolein
Description(2E)-3-(furan-2-yl)prop-2-enal belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom (2E)-3-(furan-2-yl)prop-2-enal is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0333424 (3-(2-furyl) acrolein)


  Mrv1572004221606392D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
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3D MOL for NP0333424 (3-(2-furyl) acrolein)

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3D SDF for NP0333424 (3-(2-furyl) acrolein)

  Mrv1572004221606392D          

 11 11  0  0  0  0            999 V2000
   -0.1467    2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.5893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    1.9393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  3  1  0  0  0  0
  7  4  2  0  0  0  0
  8  5  2  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  1  1  0  0  0  0
 11  3  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0333424

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]\C(C=O)=C(\[H])C1=CC=CO1

> <INCHI_IDENTIFIER>
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+

> <INCHI_KEY>
VZIRCHXYMBFNFD-HNQUOIGGSA-N

> <FORMULA>
C7H6O2

> <MOLECULAR_WEIGHT>
122.123

> <EXACT_MASS>
122.036779433

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.301311556470532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2E)-3-(furan-2-yl)prop-2-enal

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
1.0377166516666665

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-2.866974568383314

> <JCHEM_POLAR_SURFACE_AREA>
30.21

> <JCHEM_REFRACTIVITY>
34.5254

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.30e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-propenal, 3-(2-furanyl)-

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0333424 (3-(2-furyl) acrolein)
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PDB for NP0333424 (3-(2-furyl) acrolein)
HEADER    PROTEIN                                 22-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-APR-16         0                                  
HETATM    1  C   UNK     0      -0.274   4.390   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.608   6.700   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -0.186   1.175   0.000  0.00  0.00           O+0
HETATM   10  H   UNK     0      -1.608   3.620   0.000  0.00  0.00           H+0
HETATM   11  H   UNK     0       2.393   4.390   0.000  0.00  0.00           H+0
CONECT    1    3    5   10                                                  
CONECT    2    4    6                                                       
CONECT    3    1    7   11                                                  
CONECT    4    2    7                                                       
CONECT    5    1    8                                                       
CONECT    6    2    9                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5                                                            
CONECT    9    6    7                                                       
CONECT   10    1                                                            
CONECT   11    3                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0333424 (3-(2-furyl) acrolein)
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SMILES for NP0333424 (3-(2-furyl) acrolein)
[H]\C(C=O)=C(\[H])C1=CC=CO1
Download
INCHI for NP0333424 (3-(2-furyl) acrolein)
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H6O2
Average Mass122.1230 Da
Monoisotopic Mass122.03678 Da
IUPAC Name(2E)-3-(furan-2-yl)prop-2-enal
Traditional Name2-propenal, 3-(2-furanyl)-
CAS Registry NumberNot Available
SMILES
[H]\C(C=O)=C(\[H])C1=CC=CO1
InChI Identifier
InChI=1S/C7H6O2/c8-5-1-3-7-4-2-6-9-7/h1-6H/b3-1+
InChI KeyVZIRCHXYMBFNFD-HNQUOIGGSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
HSQC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
COSY NMR[1H, 1H] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
HMBC NMR[1H, 13C] NMR Spectrum (2D, 600 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, experimental)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
Chemical Shift Submissions
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 800, CDCl3, simulated)ztmnb@umsystem.eduSumner lab, University of MissouriZach Tretter2024-06-18View Spectrum
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as heteroaromatic compounds. Heteroaromatic compounds are compounds containing an aromatic ring where a carbon atom is linked to an hetero atom.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassHeteroaromatic compounds  
Sub ClassNot Available
Direct ParentHeteroaromatic compounds  
Alternative Parents
Substituents
  • Heteroaromatic compound
    • 

  • Furan
    • 

  • Enal
    • 

  • Alpha,beta-unsaturated aldehyde
    • 

  • Oxacycle
    • 

  • Organic oxygen compound
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • 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
logP1.17ALOGPS
logP1.04ChemAxon
logS-1.3ALOGPS
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.21 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity34.53 m³·mol⁻¹ChemAxon
Polarizability12.3 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 IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound1549521  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available