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Showing NP-Card for 3-bromo-5-chloro-4-methoxybenzaldehyde (NP0249866)

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Record Information
Version2.0
Created at2022-09-07 12:32:49 UTC
Updated at2022-09-07 12:32:49 UTC
NP-MRD IDNP0249866
Secondary Accession NumbersNone
Natural Product Identification
Common Name3-bromo-5-chloro-4-methoxybenzaldehyde
Description3-Bromo-5-chloro-4-methoxybenzaldehyde belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-). 3-bromo-5-chloro-4-methoxybenzaldehyde is found in Bjerkandera adusta. Based on a literature review very few articles have been published on 3-bromo-5-chloro-4-methoxybenzaldehyde.
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)


  Mrv1652309072214322D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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 Cl  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
    0.7145   -0.4125    0.0000 C   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   -1.6500    0.0000 O   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
    0.0000    0.8250    0.0000 C   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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
Download

3D MOL for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.1583   -0.3893    0.2155 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2106    0.1957   -0.6825 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8535    0.1599   -0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2594    1.1872    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2703    2.5075    0.8550 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945    1.1852    0.5279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8898    0.1567    0.0749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3182    0.1577    0.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0354   -0.7673   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2868   -0.8654   -0.6405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0607   -0.8725   -0.9011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -2.2898   -1.8911 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.8357   -0.9943   -0.4219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6142   -1.0177    0.9641 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7001    0.3798    0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5762    1.9816    1.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7473    0.9704    0.9065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9007   -1.6853   -1.0056 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  7 10  1  0
 10 11  2  0
 11 12  1  0
 11  3  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  6 16  1  0
  8 17  1  0
 10 18  1  0
M  END
Download

3D SDF for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)


  Mrv1652309072214322D          

 12 12  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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 Cl  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
    0.7145   -0.4125    0.0000 C   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   -1.6500    0.0000 O   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
    0.0000    0.8250    0.0000 C   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  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0249866

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(Cl)C=C(C=O)C=C1Br

> <INCHI_IDENTIFIER>
InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3

> <INCHI_KEY>
JUDGICQPFOAWBS-UHFFFAOYSA-N

> <FORMULA>
C8H6BrClO2

> <MOLECULAR_WEIGHT>
249.49

> <EXACT_MASS>
247.92397

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.397941925926276

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-bromo-5-chloro-4-methoxybenzaldehyde

> <JCHEM_LOGP>
2.900874196666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.93279907041569

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.5328

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
3-bromo-5-chloro-4-methoxybenzaldehyde

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)

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PDB for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)
HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    5 Cl   UNK     0       4.001   2.310   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+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                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    7   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)
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SMILES for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)
COC1=C(Cl)C=C(C=O)C=C1Br
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INCHI for NP0249866 (3-bromo-5-chloro-4-methoxybenzaldehyde)
InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
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View in JSmol
SynonymsNot Available
Chemical FormulaC8H6BrClO2
Average Mass249.4900 Da
Monoisotopic Mass247.92397 Da
IUPAC Name3-bromo-5-chloro-4-methoxybenzaldehyde
Traditional Name3-bromo-5-chloro-4-methoxybenzaldehyde
CAS Registry NumberNot Available
SMILES
COC1=C(Cl)C=C(C=O)C=C1Br
InChI Identifier
InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3
InChI KeyJUDGICQPFOAWBS-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
Bjerkandera adustaLOTUS Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoyl derivatives  
Direct ParentBenzoyl derivatives  
Alternative Parents
Substituents
  • Phenoxy compound
    • 

  • Anisole
    • 

  • Benzaldehyde
    • 

  • Benzoyl
    • 

  • Methoxybenzene
    • 

  • Phenol ether
    • 

  • Alkyl aryl ether
    • 

  • Bromobenzene
    • 

  • Chlorobenzene
    • 

  • Halobenzene
    • 

  • Aryl-aldehyde
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Aryl bromide
    • 

  • Ether
    • 

  • Organic oxygen compound
    • 

  • Aldehyde
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organohalogen compound
    • 

  • Organobromide
    • 

  • Organochloride
    • 

  • Organooxygen compound
    • 

  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic 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
logP2.9ChemAxon
pKa (Strongest Basic)-4.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.53 m³·mol⁻¹ChemAxon
Polarizability19.4 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 ID3086173  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3861220  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]