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179536-52-8 molecular structure
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4-iodo-2,3-dihydro-1H-indol-2-one

ChemBase ID: 50723
Molecular Formular: C8H6INO
Molecular Mass: 259.04381
Monoisotopic Mass: 258.94941182
SMILES and InChIs

SMILES:
N1C(=O)Cc2c1cccc2I
Canonical SMILES:
O=C1Nc2c(C1)c(I)ccc2
InChI:
InChI=1S/C8H6INO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey:
FSVJYSYFLBFUGF-UHFFFAOYSA-N

Cite this record

CBID:50723 http://www.chembase.cn/molecule-50723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-iodo-2,3-dihydro-1H-indol-2-one
IUPAC Traditional name
4-iodo-1,3-dihydroindol-2-one
Synonyms
4-Iodo-1,3-dihydro-2H-indol-2-one
CAS Number
179536-52-8
MDL Number
MFCD09835632
PubChem SID
162055486
PubChem CID
10923225

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10923225 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.897891  H Acceptors
H Donor LogD (pH = 5.5) 2.0009947 
LogD (pH = 7.4) 2.0009933  Log P 2.0009947 
Molar Refractivity 52.9474 cm3 Polarizability 19.703905 Å3
Polar Surface Area 29.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
217 - 219 °C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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