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162103568 molecular structure
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(3Z)-3-[(E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one

ChemBase ID: 71102
Molecular Formular: C16H11Cl2N3O3
Molecular Mass: 364.18284
Monoisotopic Mass: 363.01774659
SMILES and InChIs

SMILES:
N1C(=O)/C(=N\N=C\c2cc(c(c(c2)Cl)O)Cl)/c2cc(ccc12)OC
Canonical SMILES:
COc1ccc2c(c1)/C(=N/N=C/c1cc(Cl)c(c(c1)Cl)O)/C(=O)N2
InChI:
InChI=1S/C16H11Cl2N3O3/c1-24-9-2-3-13-10(6-9)14(16(23)20-13)21-19-7-8-4-11(17)15(22)12(18)5-8/h2-7,22H,1H3,(H,20,21,23)/b19-7+
InChIKey:
SWYOGCPSVIPTKO-FBCYGCLPSA-N

Cite this record

CBID:71102 http://www.chembase.cn/molecule-71102.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-3-[(E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
(3Z)-3-[(E)-2-[(3,5-dichloro-4-hydroxyphenyl)methylidene]hydrazin-1-ylidene]-5-methoxy-1H-indol-2-one
Synonyms
3-[(3,5-Dichloro-4-hydroxy-benzylidene)-hydrazono]-5-methoxy-1,3-dihydro-indol-2-one
PubChem SID
162103568
PubChem CID
71299865

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 71299865 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.0585346  H Acceptors
H Donor LogD (pH = 5.5) 3.347964 
LogD (pH = 7.4) 2.1663754  Log P 3.4529064 
Molar Refractivity 93.6849 cm3 Polarizability 34.3444 Å3
Polar Surface Area 83.28 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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