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Showing NP-Card for 1,1,3-tribromo-3-chloroprop-1-ene (NP0243561)

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Record Information
Version2.0
Created at2022-09-07 04:08:06 UTC
Updated at2022-09-07 04:08:06 UTC
NP-MRD IDNP0243561
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,1,3-tribromo-3-chloroprop-1-ene
Description1,1,3-Tribromo-3-chloroprop-1-ene belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom). 1,1,3-tribromo-3-chloroprop-1-ene is found in Asparagopsis taxiformis. 1,1,3-Tribromo-3-chloroprop-1-ene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)


  Mrv1533004251510182D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Br  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
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3D MOL for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)

     RDKit          3D

  9  8  0  0  0  0  0  0  0  0999 V2000
   -2.4712   -0.6935   -0.6734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.0553    0.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1157    1.9207   -0.3123 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1706   -0.6084   -0.0856 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3223    0.0208   -0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9632   -0.8947   -0.4278 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    1.8815    0.3867 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.3790   -0.0262    1.2959 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1648   -1.6555   -0.3370 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  2  8  1  1
  4  9  1  0
M  END
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3D SDF for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)


  Mrv1533004251510182D          

  7  6  0  0  0  0            999 V2000
    2.0625    0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Br  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 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0243561

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC(Br)C=C(Br)Br

> <INCHI_IDENTIFIER>
InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H

> <INCHI_KEY>
NDGNIMNEMOOJAF-UHFFFAOYSA-N

> <FORMULA>
C3H2Br3Cl

> <MOLECULAR_WEIGHT>
313.21

> <EXACT_MASS>
309.739517

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
16.956560536207437

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,1,3-tribromo-3-chloroprop-1-ene

> <ALOGPS_LOGP>
3.67

> <JCHEM_LOGP>
3.1904155193333334

> <ALOGPS_LOGS>
-3.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
53.943099999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,1,3-tribromo-3-chloroprop-1-ene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)

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PDB for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)
HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1 Cl   UNK     0       3.850   1.334   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3 Br   UNK     0       1.540   2.667   0.000  0.00  0.00          Br+0
HETATM    4  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Br+0
HETATM    7 Br   UNK     0      -0.770   1.334   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END

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3D PDB for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)
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SMILES for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)
ClC(Br)C=C(Br)Br
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INCHI for NP0243561 (1,1,3-tribromo-3-chloroprop-1-ene)
InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H2Br3Cl
Average Mass313.2100 Da
Monoisotopic Mass309.73952 Da
IUPAC Name1,1,3-tribromo-3-chloroprop-1-ene
Traditional Name1,1,3-tribromo-3-chloroprop-1-ene
CAS Registry NumberNot Available
SMILES
ClC(Br)C=C(Br)Br
InChI Identifier
InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H
InChI KeyNDGNIMNEMOOJAF-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
Asparagopsis taxiformisLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as ketene acetals. These are organic compounds comprising the ketene acetal functional group, with the general structure XC(Y)=C(R3)R4 (R1,R2=H, alkyl, aryl; X,Y=any hetero atom).
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassKetene acetals  
Direct ParentKetene acetals  
Alternative Parents
Substituents
  • Ketene acetal or derivatives
    • 

  • Bromoalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl bromide
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • 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
logP3.67ALOGPS
logP3.19ChemAxon
logS-3.2ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity53.94 m³·mol⁻¹ChemAxon
Polarizability16.96 ųChemAxon
Number of Rings0ChemAxon
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 Compound87508441  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]