Np mrd loader

Showing NP-Card for 2-bromo-3-(1,1-dibromopentyl)oxirane (NP0224454)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version2.0
Created at2022-09-06 02:48:52 UTC
Updated at2022-09-06 02:48:52 UTC
NP-MRD IDNP0224454
Secondary Accession NumbersNone
Natural Product Identification
Common Name2-bromo-3-(1,1-dibromopentyl)oxirane
Description2-Bromo-3-(1,1-dibromopentyl)oxirane belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms). 2-Bromo-3-(1,1-dibromopentyl)oxirane is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)


  Mrv1533004251513172D          

 11 11  0  0  0  0            999 V2000
    1.6671    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)

Download
3D SDF for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)

  Mrv1533004251513172D          

 11 11  0  0  0  0            999 V2000
    1.6671    4.1888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    3.7763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9526    2.9513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    2.5388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    1.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5868    1.7138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    1.0632    1.7138    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.2382    0.8888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6507    0.1743    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1743    0.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8888   -0.2382    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224454

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(Br)(Br)C1OC1Br

> <INCHI_IDENTIFIER>
InChI=1S/C7H11Br3O/c1-2-3-4-7(9,10)5-6(8)11-5/h5-6H,2-4H2,1H3

> <INCHI_KEY>
KNBWKACANPXXPL-UHFFFAOYSA-N

> <FORMULA>
C7H11Br3O

> <MOLECULAR_WEIGHT>
350.876

> <EXACT_MASS>
347.836004

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
23.640325108956382

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-bromo-3-(1,1-dibromopentyl)oxirane

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
3.402128764333333

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.301443419569506

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
56.821

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-bromo-3-(1,1-dibromopentyl)oxirane

> <JCHEM_VEBER_RULE>
1

$$$$

Download
3D-SDF for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)
Download
PDB for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)
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  C   UNK     0       3.112   7.819   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.778   7.049   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.778   5.509   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.445   4.739   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.445   3.199   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0      -1.095   3.199   0.000  0.00  0.00          Br+0
HETATM    7 Br   UNK     0       1.985   3.199   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       0.445   1.659   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.215   0.325   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.325   0.325   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -1.659  -0.445   0.000  0.00  0.00          Br+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    7    8                                             
CONECT    6    5                                                            
CONECT    7    5                                                            
CONECT    8    5    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

Download
3D PDB for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)
Download
SMILES for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)
CCCCC(Br)(Br)C1OC1Br
Download
INCHI for NP0224454 (2-bromo-3-(1,1-dibromopentyl)oxirane)
InChI=1S/C7H11Br3O/c1-2-3-4-7(9,10)5-6(8)11-5/h5-6H,2-4H2,1H3
Download
View in JSmol
SynonymsNot Available
Chemical FormulaC7H11Br3O
Average Mass350.8760 Da
Monoisotopic Mass347.83600 Da
IUPAC Name2-bromo-3-(1,1-dibromopentyl)oxirane
Traditional Name2-bromo-3-(1,1-dibromopentyl)oxirane
CAS Registry NumberNot Available
SMILES
CCCCC(Br)(Br)C1OC1Br
InChI Identifier
InChI=1S/C7H11Br3O/c1-2-3-4-7(9,10)5-6(8)11-5/h5-6H,2-4H2,1H3
InChI KeyKNBWKACANPXXPL-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as epoxides. Epoxides are compounds containing a cyclic ether with three ring atoms(one oxygen and two carbon atoms).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassEpoxides  
Sub ClassNot Available
Direct ParentEpoxides  
Alternative Parents
Substituents
  • Oxacycle
    • 

  • Ether
    • 

  • Oxirane
    • 

  • Dialkyl ether
    • 

  • Organic oxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl halide
    • 

  • Alkyl bromide
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic 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
logP4.21ALOGPS
logP3.4ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.53 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity56.82 m³·mol⁻¹ChemAxon
Polarizability23.64 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 Compound73836582  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]