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Showing NP-Card for bromanyl (NP0280955)

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Record Information
Version2.0
Created at2022-09-09 07:01:49 UTC
Updated at2022-09-09 07:01:49 UTC
NP-MRD IDNP0280955
Secondary Accession NumbersNone
Natural Product Identification
Common Namebromanyl
DescriptionBromanil belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively. bromanyl is found in Ptychodera flava. Bromanil is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0280955 (bromanyl)


  Mrv1533004161520572D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  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 O   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
   -0.7145   -0.4125    0.0000 Br  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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
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3D MOL for NP0280955 (bromanyl)

     RDKit          3D

 12 12  0  0  0  0  0  0  0  0999 V2000
   -0.2061   -2.6163    0.0041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0981   -1.3603    0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3122   -0.5671   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0531   -1.3534   -0.0112 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    0.7520   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8029    1.8456   -0.0162 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.0915    1.3544   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2217    2.6171   -0.0040 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3139    0.5535    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0452    1.3711    0.0111 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.7635    0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8110   -1.8330    0.0162 Br  0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0
  5  3  2  0
  3  4  1  0
  3  2  1  0
  2  1  2  0
  2 11  1  0
 11 12  1  0
 11  9  2  0
  9 10  1  0
  9  7  1  0
  7  8  2  0
  7  5  1  0
M  END
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3D SDF for NP0280955 (bromanyl)


  Mrv1533004161520572D          

 12 12  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 Br  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 O   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
   -0.7145   -0.4125    0.0000 Br  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 O   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
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  2  0  0  0  0
  7 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0280955

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC1=C(Br)C(=O)C(Br)=C(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11

> <INCHI_KEY>
LWHDQPLUIFIFFT-UHFFFAOYSA-N

> <FORMULA>
C6Br4O2

> <MOLECULAR_WEIGHT>
423.68

> <EXACT_MASS>
419.663181

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
22.994424876677726

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrabromocyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
3.2387548739999996

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
61.466

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromanyl

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0280955 (bromanyl)

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PDB for NP0280955 (bromanyl)
HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1 Br   UNK     0       1.334   3.850   0.000  0.00  0.00          Br+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       4.001   2.310   0.000  0.00  0.00          Br+0
HETATM    5  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+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 Br   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   12 Br   UNK     0       1.334  -2.310   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   12                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
CONECT   12    7                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0280955 (bromanyl)
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SMILES for NP0280955 (bromanyl)
BrC1=C(Br)C(=O)C(Br)=C(Br)C1=O
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INCHI for NP0280955 (bromanyl)
InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
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View in JSmol
SynonymsNot Available
Chemical FormulaC6Br4O2
Average Mass423.6800 Da
Monoisotopic Mass419.66318 Da
IUPAC Nametetrabromocyclohexa-2,5-diene-1,4-dione
Traditional Namebromanyl
CAS Registry NumberNot Available
SMILES
BrC1=C(Br)C(=O)C(Br)=C(Br)C1=O
InChI Identifier
InChI=1S/C6Br4O2/c7-1-2(8)6(12)4(10)3(9)5(1)11
InChI KeyLWHDQPLUIFIFFT-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 NMR13C NMR Spectrum (1D, 252 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 NMR13C NMR Spectrum (1D, 75 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 NMR13C NMR Spectrum (1D, 126 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 NMR13C NMR Spectrum (1D, 176 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 NMR13C NMR Spectrum (1D, 226 MHz, H2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Ptychodera flavaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-benzoquinones. These are benzoquinones where the two C=O groups are attached at the 1- and 4-positions, respectively.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentP-benzoquinones  
Alternative Parents
Substituents
  • P-benzoquinone
    • 

  • Alpha-haloketone
    • 

  • Vinylogous halide
    • 

  • Bromoalkene
    • 

  • Haloalkene
    • 

  • Vinyl halide
    • 

  • Vinyl bromide
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • 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
logP3.27ALOGPS
logP3.24ChemAxon
logS-4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.14 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity61.47 m³·mol⁻¹ChemAxon
Polarizability22.99 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 Compound68101  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]