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149142-67-6 molecular structure
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5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione

ChemBase ID: 289903
Molecular Formular: C7H3BrN2O2
Molecular Mass: 227.01492
Monoisotopic Mass: 225.93778935
SMILES and InChIs

SMILES:
Brc1cc2c(NC(=O)C2=O)nc1
Canonical SMILES:
Brc1cc2C(=O)C(=O)Nc2nc1
InChI:
InChI=1S/C7H3BrN2O2/c8-3-1-4-5(11)7(12)10-6(4)9-2-3/h1-2H,(H,9,10,11,12)
InChIKey:
RAIHKZDTYPKUHB-UHFFFAOYSA-N

Cite this record

CBID:289903 http://www.chembase.cn/molecule-289903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-1H,2H,3H-pyrrolo[2,3-b]pyridine-2,3-dione
IUPAC Traditional name
5-bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione
Synonyms
5-Bromo-1H-pyrrolo[2,3-b]pyridine-2,3-dione
CAS Number
149142-67-6
MDL Number
MFCD13193450
PubChem SID
180675434
PubChem CID
53302025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD226991 Please log in.
Data Source Data ID
PubChem 53302025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.860999  H Acceptors
H Donor LogD (pH = 5.5) 1.7468939 
LogD (pH = 7.4) 1.733059  Log P 1.7470813 
Molar Refractivity 46.2544 cm3 Polarizability 16.738483 Å3
Polar Surface Area 59.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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