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Showing NP-Card for methyl 2-iodobenzoate (NP0293791)

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Record Information
Version2.0
Created at2022-09-10 01:59:58 UTC
Updated at2022-09-10 01:59:58 UTC
NP-MRD IDNP0293791
Secondary Accession NumbersNone
Natural Product Identification
Common Namemethyl 2-iodobenzoate
DescriptionMethyl 2-iodobenzoate belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. methyl 2-iodobenzoate was first documented in 2009 (PMID: 19288479). Based on a literature review a small amount of articles have been published on Methyl 2-iodobenzoate (PMID: 29468966) (PMID: 24367440) (PMID: 20704421).
Structure
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MOL3D MOLSDFPDBSMILESInChI

MOL for NP0293791 (methyl 2-iodobenzoate)


  Mrv1652309102203592D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    0.0000    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 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
Download

3D MOL for NP0293791 (methyl 2-iodobenzoate)

     RDKit          3D

 18 18  0  0  0  0  0  0  0  0999 V2000
    3.4380    0.1247    0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0720    0.4292   -0.1282 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1244   -0.5474    0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4832   -1.6804    0.5739 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2717   -0.2478   -0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2254   -1.2293    0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5583   -0.9555    0.0091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.2797   -0.4587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    1.2453   -0.7281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6714    0.9898   -0.5357 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7610    2.5024   -0.9619 I   0  0  0  0  0  0  0  0  0  0  0  0
    3.9973    0.5508   -0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7798    0.6649    0.9973 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5741   -0.9570    0.1416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9227   -2.2148    0.5795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2918   -1.7077    0.2195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0024    0.5371   -0.6293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3175    2.2159   -1.0952 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
  3  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10  5  1  0
  1 12  1  0
  1 13  1  0
  1 14  1  0
  6 15  1  0
  7 16  1  0
  8 17  1  0
  9 18  1  0
M  END
Download

3D SDF for NP0293791 (methyl 2-iodobenzoate)


  Mrv1652309102203592D          

 11 11  0  0  0  0            999 V2000
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    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
    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
    0.0000    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 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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0293791

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=CC=CC=C1I

> <INCHI_IDENTIFIER>
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3

> <INCHI_KEY>
BXXLTVBTDZXPTN-UHFFFAOYSA-N

> <FORMULA>
C8H7IO2

> <MOLECULAR_WEIGHT>
262.046

> <EXACT_MASS>
261.94907

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_POLARIZABILITY>
19.37912284980884

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-iodobenzoate

> <JCHEM_LOGP>
2.905667258333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.932195184869106

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
51.445800000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
methyl 2-iodobenzoate

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for NP0293791 (methyl 2-iodobenzoate)

Download
PDB for NP0293791 (methyl 2-iodobenzoate)
HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   11  I   UNK     0      -1.334   2.310   0.000  0.00  0.00           I+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9    5   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END

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3D PDB for NP0293791 (methyl 2-iodobenzoate)
Download
SMILES for NP0293791 (methyl 2-iodobenzoate)
COC(=O)C1=CC=CC=C1I
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INCHI for NP0293791 (methyl 2-iodobenzoate)
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
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View in JSmol
Synonyms
ValueSource
Methyl 2-iodobenzoic acidGenerator
Chemical FormulaC8H7IO2
Average Mass262.0460 Da
Monoisotopic Mass261.94907 Da
IUPAC Namemethyl 2-iodobenzoate
Traditional Namemethyl 2-iodobenzoate
CAS Registry NumberNot Available
SMILES
COC(=O)C1=CC=CC=C1I
InChI Identifier
InChI=1S/C8H7IO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,1H3
InChI KeyBXXLTVBTDZXPTN-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 OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.
KingdomOrganic compounds  
Super ClassBenzenoids  
ClassBenzene and substituted derivatives  
Sub ClassBenzoic acids and derivatives  
Direct ParentBenzoic acid esters  
Alternative Parents
Substituents
  • Benzoate ester
    • 

  • Halobenzoic acid or derivatives
    • 

  • 2-halobenzoic acid or derivatives
    • 

  • Benzoyl
    • 

  • Halobenzene
    • 

  • Iodobenzene
    • 

  • Aryl halide
    • 

  • Aryl iodide
    • 

  • Vinylogous halide
    • 

  • Methyl ester
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organoiodide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organohalogen compound
    • 

  • Organic oxygen 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
logP2.91ChemAxon
pKa (Strongest Basic)-6.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area26.3 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity51.45 m³·mol⁻¹ChemAxon
Polarizability19.38 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 ID62348  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69132  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Suman K, Rao KP, Anuradha V, Rao MVB, Pal M: Ultrasound Assisted Synthesis of 3,4-Diyne Substituted Isocoumarin Derivatives: Identification of Potential Cytotoxic Agents. Mini Rev Med Chem. 2018;18(12):1064-1070. doi: 10.2174/1389557518666180117093706. [PubMed:29468966  ] 
  2. Wang T, Rabe P, Citron CA, Dickschat JS: Halogenated volatiles from the fungus Geniculosporium and the actinomycete Streptomyces chartreusis. Beilstein J Org Chem. 2013 Dec 3;9:2767-77. doi: 10.3762/bjoc.9.311. eCollection  2013. [PubMed:24367440  ] 
  3. Moldoveanu C, Wilson DA, Wilson CJ, Leowanawat P, Resmerita AM, Liu C, Rosen BM, Percec V: Neopentylglycolborylation of ortho-substituted aryl halides catalyzed by NiCl(2)-based mixed-ligand systems. J Org Chem. 2010 Aug 20;75(16):5438-52. doi: 10.1021/jo101023t. [PubMed:20704421  ] 
  4. Liu J, Wang H, Zhang H, Wu X, Zhang H, Deng Y, Yang Z, Lei A: Identification of a highly efficient alkylated pincer thioimido-palladium(II) complex as the active catalyst in Negishi coupling. Chemistry. 2009;15(17):4437-45. doi: 10.1002/chem.200802238. [PubMed:19288479  ] 
  5. LOTUS database [Link]