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162103516 molecular structure
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(3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 71107
Molecular Formular: C15H9Br2N3O2
Molecular Mass: 423.05886
Monoisotopic Mass: 420.90615054
SMILES and InChIs

SMILES:
N1C(=O)/C(=N\N=C\c2cc(c(c(c2)Br)O)Br)/c2ccccc12
Canonical SMILES:
O=C1Nc2c(/C/1=N/N=C/c1cc(Br)c(c(c1)Br)O)cccc2
InChI:
InChI=1S/C15H9Br2N3O2/c16-10-5-8(6-11(17)14(10)21)7-18-20-13-9-3-1-2-4-12(9)19-15(13)22/h1-7,21H,(H,19,20,22)/b18-7+
InChIKey:
WPUZOTSRLANZQW-CNHKJKLMSA-N

Cite this record

CBID:71107 http://www.chembase.cn/molecule-71107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
(3Z)-3-[(E)-2-[(3,5-dibromo-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-1H-indol-2-one
Synonyms
3-[(3,5-Dibromo-4-hydroxy-benzylidene)-hydrazono]-1,3-dihydro-indol-2-one
PubChem SID
162103516
PubChem CID
17370194

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 17370194 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.3317375  H Acceptors
H Donor LogD (pH = 5.5) 3.8808334 
LogD (pH = 7.4) 2.8746963  Log P 3.9399936 
Molar Refractivity 92.8577 cm3 Polarizability 33.75651 Å3
Polar Surface Area 74.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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