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Showing NP-Card for 1-bromopentane (NP0205622)

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Record Information
Version2.0
Created at2022-09-05 01:34:35 UTC
Updated at2022-09-05 01:34:35 UTC
NP-MRD IDNP0205622
Secondary Accession NumbersNone
Natural Product Identification
Common Name1-bromopentane
Description1-BROMOPENTANE, also known as 1-BPT CPD, belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom. 1-bromopentane is found in Fucus vesiculosus. 1-BROMOPENTANE is possibly neutral.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0205622 (1-bromopentane)


  Mrv0541 05031422302D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
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3D MOL for NP0205622 (1-bromopentane)

     RDKit          3D

 17 16  0  0  0  0  0  0  0  0999 V2000
   -2.1008   -0.1897    0.3790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2748    0.7237   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1818    0.7661   -0.0616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253   -0.5927   -0.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2636   -0.6008    0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3624    0.5414   -0.8505 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.1933   -1.2180   -0.0469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.2124    1.4471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1563    0.2094    0.3722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4156    0.4612   -1.5189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6757    1.7616   -0.3360 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2918    1.1295    0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747    1.5137   -0.7252 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6782   -1.0415   -1.1668 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2842   -1.2561    0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4071   -0.3475    1.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6334   -1.6478    0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  1  7  1  0
  1  8  1  0
  1  9  1  0
  2 10  1  0
  2 11  1  0
  3 12  1  0
  3 13  1  0
  4 14  1  0
  4 15  1  0
  5 16  1  0
  5 17  1  0
M  END
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3D SDF for NP0205622 (1-bromopentane)


  Mrv0541 05031422302D          

  6  5  0  0  0  0            999 V2000
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    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
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0205622

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCBr

> <INCHI_IDENTIFIER>
InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3

> <INCHI_KEY>
YZWKKMVJZFACSU-UHFFFAOYSA-N

> <FORMULA>
C5H11Br

> <MOLECULAR_WEIGHT>
151.045

> <EXACT_MASS>
150.004412999

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_AVERAGE_POLARIZABILITY>
13.558647943201496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-bromopentane

> <ALOGPS_LOGP>
3.27

> <JCHEM_LOGP>
2.7899777296666666

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0

> <JCHEM_REFRACTIVITY>
32.770399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-bromopentane

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0205622 (1-bromopentane)

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PDB for NP0205622 (1-bromopentane)
HEADER    PROTEIN                                 03-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   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       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       0.000   0.000   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                                                       
CONECT    6    5                                                            
MASTER        0    0    0    0    0    0    0    0    6    0   10    0
END

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3D PDB for NP0205622 (1-bromopentane)
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SMILES for NP0205622 (1-bromopentane)
CCCCCBr
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INCHI for NP0205622 (1-bromopentane)
InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
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View in JSmol
Synonyms
ValueSource
1-BPT CPDMeSH
1-bromo-PentaneChEMBL
Chemical FormulaC5H11Br
Average Mass151.0450 Da
Monoisotopic Mass150.00441 Da
IUPAC Name1-bromopentane
Traditional Name1-bromopentane
CAS Registry NumberNot Available
SMILES
CCCCCBr
InChI Identifier
InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3
InChI KeyYZWKKMVJZFACSU-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
Fucus vesiculosusLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as organobromides. Organobromides are compounds containing a chemical bond between a carbon atom and a bromine atom.
KingdomOrganic compounds  
Super ClassOrganohalogen compounds  
ClassOrganobromides  
Sub ClassNot Available
Direct ParentOrganobromides  
Alternative Parents
Substituents
  • Hydrocarbon derivative
    • 

  • Organobromide
    • 

  • Alkyl halide
    • 

  • 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
logP3.27ALOGPS
logP2.79ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity32.77 m³·mol⁻¹ChemAxon
Polarizability13.56 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 IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound8057  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]