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Showing NP-Card for 1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene (NP0199504)

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Record Information
Version2.0
Created at2022-09-04 18:09:38 UTC
Updated at2022-09-04 18:09:38 UTC
NP-MRD IDNP0199504
Secondary Accession NumbersNone
Natural Product Identification
Common Name1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene
Description1,6-Dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. 1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene is found in Plocamium cartilagineum. 1,6-Dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)


  Mrv1533004241517092D          

 14 13  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 Cl  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
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 11 14  1  0  0  0  0
M  END
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3D MOL for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)

     RDKit          3D

 28 27  0  0  0  0  0  0  0  0999 V2000
    1.2271    2.7666   -0.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.3894    0.2055 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4110    0.7295    0.5311 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1809   -0.5854    1.1378 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5019   -1.5522    0.2185 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7880   -3.2709    1.0758 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7171   -1.0667   -0.4811 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8223   -0.6175    0.4326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2910   -2.3115   -1.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    0.1380   -1.7154 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8243    1.0247    0.3240 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2916   -0.5216    0.9787 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8060    1.8716   -0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6040    1.3050    0.1160 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.6456    3.5532    0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7570    2.7810   -1.4147 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1531    2.8949   -0.6416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5724    1.2602    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.0458    1.4654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4282   -0.4575    2.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2642   -1.7764   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9029   -1.2487    1.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8045    0.4622    0.6696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7939   -0.7696   -0.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7136   -2.9294   -0.3746 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1026   -1.9961   -1.8812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4781   -2.8639   -1.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5735    2.8370   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  7 10  1  0
  2 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
  5 21  1  6
  8 22  1  0
  8 23  1  0
  8 24  1  0
  9 25  1  0
  9 26  1  0
  9 27  1  0
 13 28  1  0
M  END
Download

3D SDF for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)


  Mrv1533004241517092D          

 14 13  0  0  0  0            999 V2000
    0.8250    1.4289    0.0000 C   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
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.7309    0.0000 Cl  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
    1.2375   -0.7145    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  4  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  2 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0199504

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=CCC(Br)C(C)(C)Cl)C(Cl)=CBr

> <INCHI_IDENTIFIER>
InChI=1S/C10H14Br2Cl2/c1-7(8(13)6-11)4-5-9(12)10(2,3)14/h4,6,9H,5H2,1-3H3

> <INCHI_KEY>
BUUZNDRSQGLKGO-UHFFFAOYSA-N

> <FORMULA>
C10H14Br2Cl2

> <MOLECULAR_WEIGHT>
364.93

> <EXACT_MASS>
361.883932

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
28.77257067903925

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene

> <ALOGPS_LOGP>
5.59

> <JCHEM_LOGP>
4.952075205333334

> <ALOGPS_LOGS>
-5.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
73.2204

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.99e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)

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PDB for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       1.540   2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.850   1.334   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.620   2.667   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.160   2.667   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       6.930   1.334   0.000  0.00  0.00          Br+0
HETATM    7  C   UNK     0       6.930   4.001   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       7.700   5.335   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.596   4.771   0.000  0.00  0.00           C+0
HETATM   10 Cl   UNK     0       8.264   3.231   0.000  0.00  0.00          Cl+0
HETATM   11  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13 Br   UNK     0      -0.770  -1.334   0.000  0.00  0.00          Br+0
HETATM   14 Cl   UNK     0       2.310  -1.334   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   11                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   10                                             
CONECT    8    7                                                            
CONECT    9    7                                                            
CONECT   10    7                                                            
CONECT   11    2   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12                                                            
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

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3D PDB for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)
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SMILES for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)
CC(=CCC(Br)C(C)(C)Cl)C(Cl)=CBr
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INCHI for NP0199504 (1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene)
InChI=1S/C10H14Br2Cl2/c1-7(8(13)6-11)4-5-9(12)10(2,3)14/h4,6,9H,5H2,1-3H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H14Br2Cl2
Average Mass364.9300 Da
Monoisotopic Mass361.88393 Da
IUPAC Name1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene
Traditional Name1,6-dibromo-2,7-dichloro-3,7-dimethylocta-1,3-diene
CAS Registry NumberNot Available
SMILES
CC(=CCC(Br)C(C)(C)Cl)C(Cl)=CBr
InChI Identifier
InChI=1S/C10H14Br2Cl2/c1-7(8(13)6-11)4-5-9(12)10(2,3)14/h4,6,9H,5H2,1-3H3
InChI KeyBUUZNDRSQGLKGO-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
Plocamium cartilagineumLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassVinyl halides  
Sub ClassVinyl chlorides  
Direct ParentVinyl chlorides  
Alternative Parents
Substituents
  • Chloroalkene
    • 

  • Bromoalkene
    • 

  • Haloalkene
    • 

  • Vinyl chloride
    • 

  • Vinyl bromide
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • 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
logP5.59ALOGPS
logP4.95ChemAxon
logS-5.9ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity73.22 m³·mol⁻¹ChemAxon
Polarizability28.77 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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 CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]