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methyl 4,5-dibromo-1H-pyrrole-2-carboxylate

PubChem CID: 324097

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Compound Synonyms methyl 4,5-dibromo-1H-pyrrole-2-carboxylate, 937-16-6, NSC 288036, MFCD06200907, NSC288036, 4,5-Dibromo-2-(methoxycarbonyl)-1H-pyrrole, CHEMBL391386, SCHEMBL17781270, DTXSID10314746, ISQWCRSAYRXYRS-UHFFFAOYSA-N, AKOS005069336, NSC-288036, SB21969, methyl 4,5-dibromopyrrole-2-carboxylate, CS-0213462, DIBROMOPYRROLE-2-METHYLCARBOXYLATE (AN), F72771, 10X-0702
Topological Polar Surface Area 42.1
Hydrogen Bond Donor Count 1.0
Heavy Atom Count 11.0
Isotope Atom Count 0.0
Molecular Complexity 165.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id Q965D5
Iupac Name methyl 4,5-dibromo-1H-pyrrole-2-carboxylate
Prediction Hob 1.0
Xlogp 2.6
Molecular Formula C6H5Br2NO2
Prediction Swissadme 0.0
Inchi Key ISQWCRSAYRXYRS-UHFFFAOYSA-N
Fcsp3 0.1666666666666666
Logs -3.347
Rotatable Bond Count 2.0
Logd 2.623
Compound Name methyl 4,5-dibromo-1H-pyrrole-2-carboxylate
Prediction Hob Swissadme 0.0
Exact Mass 282.867
Formal Charge 0.0
Monoisotopic Mass 280.869
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 282.92
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Esol -3.442761436363636
Inchi InChI=1S/C6H5Br2NO2/c1-11-6(10)4-2-3(7)5(8)9-4/h2,9H,1H3
Smiles COC(=O)C1=CC(=C(N1)Br)Br
Nring 1.0
Defined Bond Stereocenter Count 0.0