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612487-49-7 molecular structure
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5,6-dibromo-2,3-dihydro-1H-indol-2-one

ChemBase ID: 292395
Molecular Formular: C8H5Br2NO
Molecular Mass: 290.9394
Monoisotopic Mass: 288.87378779
SMILES and InChIs

SMILES:
Brc1cc2CC(=O)Nc2cc1Br
Canonical SMILES:
O=C1Nc2c(C1)cc(c(c2)Br)Br
InChI:
InChI=1S/C8H5Br2NO/c9-5-1-4-2-8(12)11-7(4)3-6(5)10/h1,3H,2H2,(H,11,12)
InChIKey:
MVPGDKVBKNRUMN-UHFFFAOYSA-N

Cite this record

CBID:292395 http://www.chembase.cn/molecule-292395.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5,6-dibromo-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
5,6-dibromo-1,3-dihydroindol-2-one
Synonyms
5,6-Dibromoindolin-2-one
CAS Number
612487-49-7
PubChem SID
180677926
PubChem CID
68898885

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD241216 Please log in.
Data Source Data ID
PubChem 68898885 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.926048  H Acceptors
H Donor LogD (pH = 5.5) 2.6095555 
LogD (pH = 7.4) 2.609554  Log P 2.6095555 
Molar Refractivity 54.8305 cm3 Polarizability 20.440252 Å3
Polar Surface Area 29.1 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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