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1190319-62-0 molecular structure
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6-bromo-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one

ChemBase ID: 63457
Molecular Formular: C7H5BrN2O
Molecular Mass: 213.0314
Monoisotopic Mass: 211.95852479
SMILES and InChIs

SMILES:
N1c2cc(cnc2CC1=O)Br
Canonical SMILES:
Brc1cc2NC(=O)Cc2nc1
InChI:
InChI=1S/C7H5BrN2O/c8-4-1-6-5(9-3-4)2-7(11)10-6/h1,3H,2H2,(H,10,11)
InChIKey:
XRHPMEPZCXLPSM-UHFFFAOYSA-N

Cite this record

CBID:63457 http://www.chembase.cn/molecule-63457.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-1H,2H,3H-pyrrolo[3,2-b]pyridin-2-one
IUPAC Traditional name
6-bromo-1H,3H-pyrrolo[3,2-b]pyridin-2-one
Synonyms
6-Bromo-1,3-dihydropyrrolo[3,2-b]pyridin-2-one
6-Bromo-1H-pyrrolo[3,2-b]pyridin-2(3H)-one
CAS Number
1190319-62-0
MDL Number
MFCD12963039
PubChem SID
162029196
PubChem CID
46941641

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46941641 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.796853  H Acceptors
H Donor LogD (pH = 5.5) 1.0088767 
LogD (pH = 7.4) 1.0089624  Log P 1.0089808 
Molar Refractivity 44.6788 cm3 Polarizability 16.548613 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
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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