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50372-61-7 molecular structure
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5-benzoyl-2,3-dibromo-1H-pyrrole

ChemBase ID: 797561
Molecular Formular: C11H7Br2NO
Molecular Mass: 328.98738
Monoisotopic Mass: 326.88943785
SMILES and InChIs

SMILES:
[nH]1c(c(cc1C(=O)c1ccccc1)Br)Br
Canonical SMILES:
Brc1[nH]c(cc1Br)C(=O)c1ccccc1
InChI:
InChI=1S/C11H7Br2NO/c12-8-6-9(14-11(8)13)10(15)7-4-2-1-3-5-7/h1-6,14H
InChIKey:
ZTJSJDHXCJVYCI-UHFFFAOYSA-N

Cite this record

CBID:797561 http://www.chembase.cn/molecule-797561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-benzoyl-2,3-dibromo-1H-pyrrole
IUPAC Traditional name
5-benzoyl-2,3-dibromo-1H-pyrrole
Synonyms
2,3-Dibromo-5-benzoylpyrrole
CAS Number
50372-61-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.302629  H Acceptors
H Donor LogD (pH = 5.5) 3.6703389 
LogD (pH = 7.4) 3.6698682  Log P 3.6703448 
Molar Refractivity 66.2974 cm3 Polarizability 25.477924 Å3
Polar Surface Area 32.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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