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Showing NP-Card for 3,3-dibromo-1-iodoheptan-2-one (NP0316356)

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Record Information
Version2.0
Created at2022-09-11 15:30:07 UTC
Updated at2022-09-11 15:30:07 UTC
NP-MRD IDNP0316356
Secondary Accession NumbersNone
Natural Product Identification
Common Name3,3-dibromo-1-iodoheptan-2-one
Description3,3-Dibromo-1-iodoheptan-2-one belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group. 3,3-dibromo-1-iodoheptan-2-one is found in Bonnemaisonia hamifera. 3,3-Dibromo-1-iodoheptan-2-one is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)


  Mrv1533004251507042D          

 11 10  0  0  0  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 Br  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
    0.8250   -1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 I   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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)

     RDKit          3D

 22 21  0  0  0  0  0  0  0  0999 V2000
    3.0191    0.7266    0.5198 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9563    0.5813   -0.5421 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8341   -0.2822   -0.0087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2111   -0.3945   -1.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3694   -1.2437   -0.6110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6494   -1.3835   -2.1000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7031   -2.9993   -0.2121 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0840   -0.6143    0.5390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -1.0969    1.6503 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8910    0.6116    0.3482 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822    2.4164    0.4725 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.0724    1.7943    0.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9774    0.3444    0.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7562    0.0827    1.3945 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3527    0.0541   -1.4443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5075    1.5554   -0.8200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2167   -1.2932    0.2745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585    0.1598    0.9227 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2227   -0.8823   -2.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5021    0.6187   -1.3975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7072    0.6865    1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4616    0.5578   -0.6280 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
  5  7  1  0
  5  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  2 15  1  0
  2 16  1  0
  3 17  1  0
  3 18  1  0
  4 19  1  0
  4 20  1  0
 10 21  1  0
 10 22  1  0
M  END
Download

3D SDF for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)


  Mrv1533004251507042D          

 11 10  0  0  0  0            999 V2000
    4.5375   -2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1250   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3000   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8875   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.1105    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.5395    0.0000 Br  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
    0.8250   -1.4289    0.0000 O   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
    0.0000    0.0000    0.0000 I   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  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0316356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCC(Br)(Br)C(=O)CI

> <INCHI_IDENTIFIER>
InChI=1S/C7H11Br2IO/c1-2-3-4-7(8,9)6(11)5-10/h2-5H2,1H3

> <INCHI_KEY>
JJBPIIXVRZGUKZ-UHFFFAOYSA-N

> <FORMULA>
C7H11Br2IO

> <MOLECULAR_WEIGHT>
397.876

> <EXACT_MASS>
395.82214

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
25.348993836005395

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dibromo-1-iodoheptan-2-one

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.12411253

> <ALOGPS_LOGS>
-4.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.928548295929982

> <JCHEM_PKA_STRONGEST_BASIC>
-8.110315753996455

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
63.561899999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.92e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,3-dibromo-1-iodoheptan-2-one

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)

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PDB for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)
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       8.470  -4.001   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.700  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.160  -2.667   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.390  -1.334   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.850  -1.334   0.000  0.00  0.00           C+0
HETATM    6 Br   UNK     0       3.850   0.206   0.000  0.00  0.00          Br+0
HETATM    7 Br   UNK     0       3.850  -2.874   0.000  0.00  0.00          Br+0
HETATM    8  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.540  -2.667   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0       0.000   0.000   0.000  0.00  0.00           I+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                                                            
CONECT   10    8   11                                                       
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   20    0
END

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3D PDB for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)
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SMILES for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)
CCCCC(Br)(Br)C(=O)CI
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INCHI for NP0316356 (3,3-dibromo-1-iodoheptan-2-one)
InChI=1S/C7H11Br2IO/c1-2-3-4-7(8,9)6(11)5-10/h2-5H2,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC7H11Br2IO
Average Mass397.8760 Da
Monoisotopic Mass395.82214 Da
IUPAC Name3,3-dibromo-1-iodoheptan-2-one
Traditional Name3,3-dibromo-1-iodoheptan-2-one
CAS Registry NumberNot Available
SMILES
CCCCC(Br)(Br)C(=O)CI
InChI Identifier
InChI=1S/C7H11Br2IO/c1-2-3-4-7(8,9)6(11)5-10/h2-5H2,1H3
InChI KeyJJBPIIXVRZGUKZ-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
Bonnemaisonia hamiferaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-haloketones. These are organic compounds contaning a halogen atom attached to the alpha carbon atom relative to C=O group.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbonyl compounds  
Direct ParentAlpha-haloketones  
Alternative Parents
Substituents
  • Alpha-haloketone
    • 

  • Organic oxide
    • 

  • Hydrocarbon derivative
    • 

  • Organoiodide
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Alkyl iodide
    • 

  • 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
logP4.29ALOGPS
logP4.12ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)15.93ChemAxon
pKa (Strongest Basic)-8.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity63.56 m³·mol⁻¹ChemAxon
Polarizability25.35 ųChemAxon
Number of Rings0ChemAxon
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 Compound185779  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]