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Showing NP-Card for Bromoallene (NP0073388)

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Record Information
Version2.0
Created at2022-04-28 18:38:47 UTC
Updated at2022-04-28 18:38:47 UTC
NP-MRD IDNP0073388
Secondary Accession NumbersNone
Natural Product Identification
Common NameBromoallene
Description1,2-Propadiene, 1-bromo- belongs to the class of organic compounds known as vinyl bromides. These are vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom. Bromoallene is found in Laurencia spp. Based on a literature review very few articles have been published on 1,2-Propadiene, 1-bromo-.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0073388 (Bromoallene)


  Mrv1652304282220382D          

  4  3  0  0  0  0            999 V2000
    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
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3D MOL for NP0073388 (Bromoallene)

     RDKit          3D

  7  6  0  0  0  0  0  0  0  0999 V2000
   -1.3584    0.0468    0.0047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0752   -0.1858    0.0028 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2463   -0.2471   -0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1857    1.3705   -0.0240 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8029    0.1163   -0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7974    0.1401    0.9681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020   -1.2408    0.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0
  3  2  2  0
  2  1  2  0
  3  7  1  0
  1  5  1  0
  1  6  1  0
M  END
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3D SDF for NP0073388 (Bromoallene)


  Mrv1652304282220382D          

  4  3  0  0  0  0            999 V2000
    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
   -0.8250   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  2  0  0  0  0
  1  4  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0073388

> <DATABASE_NAME>
NP-MRD

> <SMILES>
BrC=C=C

> <INCHI_IDENTIFIER>
InChI=1S/C3H3Br/c1-2-3-4/h3H,1H2

> <INCHI_KEY>
UUIORUQWCRSGJS-UHFFFAOYSA-N

> <FORMULA>
C3H3Br

> <MOLECULAR_WEIGHT>
118.961

> <EXACT_MASS>
117.941813

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
7.978855122890835

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopropa-1,2-diene

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.8256363899999997

> <ALOGPS_LOGS>
-0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
21.8771

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopropa-1,2-diene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0073388 (Bromoallene)

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PDB for NP0073388 (Bromoallene)
HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.540  -0.000   0.000  0.00  0.00           C+0
HETATM    4 Br   UNK     0       2.310  -1.334   0.000  0.00  0.00          Br+0
CONECT    1    2    4                                                       
CONECT    2    1    3                                                       
CONECT    3    2                                                            
CONECT    4    1                                                            
MASTER        0    0    0    0    0    0    0    0    4    0    6    0
END

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3D PDB for NP0073388 (Bromoallene)
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SMILES for NP0073388 (Bromoallene)
BrC=C=C
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INCHI for NP0073388 (Bromoallene)
InChI=1S/C3H3Br/c1-2-3-4/h3H,1H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC3H3Br
Average Mass118.9610 Da
Monoisotopic Mass117.94181 Da
IUPAC Name1-bromopropa-1,2-diene
Traditional Name1-bromopropa-1,2-diene
CAS Registry NumberNot Available
SMILES
BrC=C=C
InChI Identifier
InChI=1S/C3H3Br/c1-2-3-4/h3H,1H2
InChI KeyUUIORUQWCRSGJS-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Laurencia spp.-
Chemical Taxonomy
Description Belongs to the class of organic compounds known as vinyl bromides. These are vinyl halides in which a bromine atom is bonded to an sp2-hybridised carbon atom.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassVinyl halides  
Sub ClassVinyl bromides  
Direct ParentVinyl bromides  
Alternative Parents
Substituents
  • Vinyl bromide
    • 

  • Hydrocarbon derivative
    • 

  • Organobromide
    • 

  • 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
logP1.96ALOGPS
logP1.83ChemAxon
logS-0.71ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity21.88 m³·mol⁻¹ChemAxon
Polarizability7.98 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 ID122667  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound139078  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available