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162103598 molecular structure
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(3Z)-5-chloro-3-[(4-fluorophenyl)imino]-2,3-dihydro-1H-indol-2-one

ChemBase ID: 71104
Molecular Formular: C14H8ClFN2O
Molecular Mass: 274.6775232
Monoisotopic Mass: 274.03091879
SMILES and InChIs

SMILES:
N1C(=O)/C(=N\c2ccc(cc2)F)/c2cc(ccc12)Cl
Canonical SMILES:
Fc1ccc(cc1)/N=C/1\C(=O)Nc2c1cc(Cl)cc2
InChI:
InChI=1S/C14H8ClFN2O/c15-8-1-6-12-11(7-8)13(14(19)18-12)17-10-4-2-9(16)3-5-10/h1-7H,(H,17,18,19)
InChIKey:
AUTSTCKRVMOLCA-UHFFFAOYSA-N

Cite this record

CBID:71104 http://www.chembase.cn/molecule-71104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3Z)-5-chloro-3-[(4-fluorophenyl)imino]-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
(3Z)-5-chloro-3-[(4-fluorophenyl)imino]-1H-indol-2-one
Synonyms
5-Chloro-3-(4-fluoro-phenylimino)-1,3-dihydro-indol-2-one
PubChem SID
162103598
PubChem CID
12500573

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
076694 external link Add to cart Please log in.
Data Source Data ID
PubChem 12500573 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.038706  H Acceptors
H Donor LogD (pH = 5.5) 3.8600366 
LogD (pH = 7.4) 3.8591018  Log P 3.8600488 
Molar Refractivity 74.2418 cm3 Polarizability 26.330725 Å3
Polar Surface Area 41.46 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

INTERNET

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