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Showing NP-Card for ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate (NP0235994)

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Record Information
Version2.0
Created at2022-09-06 18:47:09 UTC
Updated at2022-09-06 18:47:09 UTC
NP-MRD IDNP0235994
Secondary Accession NumbersNone
Natural Product Identification
Common Nameethyl 4,5-dibromo-1h-pyrrole-2-carboxylate
DescriptionEthyl 4,5-dibromo-1H-pyrrole-2-carboxylate belongs to the class of organic compounds known as pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof). Ethyl 4,5-dibromo-1H-pyrrole-2-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)


  Mrv1533004241501292D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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  2  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
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3D MOL for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)

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3D SDF for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)

  Mrv1533004241501292D          

 12 12  0  0  0  0            999 V2000
   -0.8612    3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4652   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3297   -0.8227    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   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  2  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  1  0  0  0  0
  8 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0235994

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCOC(=O)C1=CC(Br)=C(Br)N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Br2NO2/c1-2-12-7(11)5-3-4(8)6(9)10-5/h3,10H,2H2,1H3

> <INCHI_KEY>
RRAMGYRZSWRQBS-UHFFFAOYSA-N

> <FORMULA>
C7H7Br2NO2

> <MOLECULAR_WEIGHT>
296.946

> <EXACT_MASS>
294.884354

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_POLARIZABILITY>
21.047303068872772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 4,5-dibromo-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
2.72

> <JCHEM_LOGP>
2.5712767146666664

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.00283265673708

> <JCHEM_PKA_STRONGEST_BASIC>
-7.11441941040089

> <JCHEM_POLAR_SURFACE_AREA>
42.09

> <JCHEM_REFRACTIVITY>
52.495799999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.56e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 4,5-dibromo-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)
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PDB for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)
HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.608   6.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.274   5.930   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.060   3.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.306   1.175   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.830  -0.290   0.000  0.00  0.00           C+0
HETATM    9 Br   UNK     0       2.735  -1.536   0.000  0.00  0.00          Br+0
HETATM   10  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM   11 Br   UNK     0      -0.615  -1.536   0.000  0.00  0.00          Br+0
HETATM   12  N   UNK     0      -0.186   1.175   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END

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3D PDB for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)
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SMILES for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)
CCOC(=O)C1=CC(Br)=C(Br)N1
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INCHI for NP0235994 (ethyl 4,5-dibromo-1h-pyrrole-2-carboxylate)
InChI=1S/C7H7Br2NO2/c1-2-12-7(11)5-3-4(8)6(9)10-5/h3,10H,2H2,1H3
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Synonyms
ValueSource
Ethyl 4,5-dibromo-1H-pyrrole-2-carboxylic acidGenerator
4,5-Dibromo-1H-pyrrole-2-carboxylate ethyl esterGenerator
Chemical FormulaC7H7Br2NO2
Average Mass296.9460 Da
Monoisotopic Mass294.88435 Da
IUPAC Nameethyl 4,5-dibromo-1H-pyrrole-2-carboxylate
Traditional Nameethyl 4,5-dibromo-1H-pyrrole-2-carboxylate
CAS Registry NumberNot Available
SMILES
CCOC(=O)C1=CC(Br)=C(Br)N1
InChI Identifier
InChI=1S/C7H7Br2NO2/c1-2-12-7(11)5-3-4(8)6(9)10-5/h3,10H,2H2,1H3
InChI KeyRRAMGYRZSWRQBS-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 pyrrole carboxylic acids and derivatives. These are heterocyclic compounds containing a pyrrole ring bearing a carboxyl group (or a derivative thereof).
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrroles  
Sub ClassPyrrole carboxylic acids and derivatives  
Direct ParentPyrrole carboxylic acids and derivatives  
Alternative Parents
Substituents
  • Pyrrole-2-carboxylic acid or derivatives
    • 

  • Aryl bromide
    • 

  • Aryl halide
    • 

  • Substituted pyrrole
    • 

  • Heteroaromatic compound
    • 

  • Carboxylic acid ester
    • 

  • Carboxylic acid derivative
    • 

  • Azacycle
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Organonitrogen compound
    • 

  • Organobromide
    • 

  • Organohalogen compound
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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
logP2.72ALOGPS
logP2.57ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)9ChemAxon
pKa (Strongest Basic)-7.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area42.09 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity52.5 m³·mol⁻¹ChemAxon
Polarizability21.05 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
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 Compound71623186  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. LOTUS database [Link]