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Showing NP-Card for 2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane (NP0325095)

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Record Information
Version2.0
Created at2022-09-12 05:35:20 UTC
Updated at2022-09-12 05:35:20 UTC
NP-MRD IDNP0325095
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane
Description2-Bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane 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. 2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane is found in Plocamium cartilagineum and Plocamium mertensii. 2-Bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane is possibly neutral.
Structure
Thumb
MOL3D MOLSDFPDBSMILESInChI

MOL for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)


  Mrv1533004191514512D          

 13 13  0  0  0  0            999 V2000
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 Cl  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
    2.1434   -0.4125    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 C   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
   -0.7145    1.2375    0.0000 Br  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Cl  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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
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3D MOL for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)

     RDKit          3D

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.7521    2.3035    0.4817 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2679    1.0817    0.4484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1200    0.7644    0.8292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7923   -0.2535    0.0093 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.6355   -1.1536    0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0139    0.5944   -1.0128 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.9861   -1.1101   -0.8622 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8836   -1.4179   -2.5731 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.3912   -0.6421   -1.1952 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1296   -0.0682    0.0104 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4145    0.4375   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420   -0.0542   -0.0490 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5310   -1.3115    1.1869 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1340    3.1202    0.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7680    2.4852    0.1954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6818    1.7426    0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0879    0.4460    1.9091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9693   -1.8079    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2131   -1.8169    0.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -0.5586    1.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8650   -2.1437   -0.4282 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.4510   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3879    0.1669   -1.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2451   -0.8163    0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4222    1.2002   -1.2606 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259    0.2631   -0.3795 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  1  0
  4  6  1  6
  4  3  1  0
  3  2  1  0
  2  1  2  3
  2 10  1  0
 10  9  1  0
  9  7  1  0
  7  8  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
  7  4  1  0
  5 18  1  0
  5 19  1  0
  5 20  1  0
  3 16  1  0
  3 17  1  0
  1 14  1  0
  1 15  1  0
 10 24  1  1
  9 22  1  0
  9 23  1  0
  7 21  1  1
 11 25  1  0
 12 26  1  0
M  END
Download

3D SDF for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)


  Mrv1533004191514512D          

 13 13  0  0  0  0            999 V2000
    1.2448    1.8695    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
    0.1842    1.8695    0.0000 Cl  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
    2.1434   -0.4125    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 C   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
   -0.7145    1.2375    0.0000 Br  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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 Cl  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  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  2  9  1  0  0  0  0
  9 10  1  0  0  0  0
  7 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0325095

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1(Cl)CC(=C)C(CC1Br)C=CCl

> <INCHI_IDENTIFIER>
InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,8-9H,1,5-6H2,2H3

> <INCHI_KEY>
PHJVUZPRYAGZPD-UHFFFAOYSA-N

> <FORMULA>
C10H13BrCl2

> <MOLECULAR_WEIGHT>
284.02

> <EXACT_MASS>
281.957769

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
24.62848494443884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane

> <ALOGPS_LOGP>
4.99

> <JCHEM_LOGP>
4.065216086333333

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
62.6821

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.47e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)

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PDB for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)
HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       0.344   3.490   0.000  0.00  0.00          Cl+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       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10 Br   UNK     0      -1.334   2.310   0.000  0.00  0.00          Br+0
HETATM   11  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   13 Cl   UNK     0      -0.000  -4.620   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    4    9                                             
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8    2   10                                                  
CONECT   10    9                                                            
CONECT   11    7   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12                                                            
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END

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3D PDB for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)
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SMILES for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)
CC1(Cl)CC(=C)C(CC1Br)C=CCl
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INCHI for NP0325095 (2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane)
InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,8-9H,1,5-6H2,2H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC10H13BrCl2
Average Mass284.0200 Da
Monoisotopic Mass281.95777 Da
IUPAC Name2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane
Traditional Name2-bromo-1-chloro-4-(2-chloroethenyl)-1-methyl-5-methylidenecyclohexane
CAS Registry NumberNot Available
SMILES
CC1(Cl)CC(=C)C(CC1Br)C=CCl
InChI Identifier
InChI=1S/C10H13BrCl2/c1-7-6-10(2,13)9(11)5-8(7)3-4-12/h3-4,8-9H,1,5-6H2,2H3
InChI KeyPHJVUZPRYAGZPD-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
Plocamium mertensiiLOTUS 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
    • 

  • Haloalkene
    • 

  • Vinyl chloride
    • 

  • Hydrocarbon derivative
    • 

  • Organochloride
    • 

  • Organobromide
    • 

  • Alkyl halide
    • 

  • Alkyl chloride
    • 

  • Alkyl bromide
    • 

  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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
logP4.99ALOGPS
logP4.07ChemAxon
logS-5.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity62.68 m³·mol⁻¹ChemAxon
Polarizability24.63 ųChemAxon
Number of Rings1ChemAxon
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 Compound73815084  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]