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206346-33-0 molecular structure
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3-(4-iodophenyl)-3-oxopropanenitrile

ChemBase ID: 91345
Molecular Formular: C9H6INO
Molecular Mass: 271.05451
Monoisotopic Mass: 270.94941182
SMILES and InChIs

SMILES:
Ic1ccc(cc1)C(=O)CC#N
Canonical SMILES:
N#CCC(=O)c1ccc(cc1)I
InChI:
InChI=1S/C9H6INO/c10-8-3-1-7(2-4-8)9(12)5-6-11/h1-4H,5H2
InChIKey:
QPMWEBPDZJGVNS-UHFFFAOYSA-N

Cite this record

CBID:91345 http://www.chembase.cn/molecule-91345.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-iodophenyl)-3-oxopropanenitrile
IUPAC Traditional name
3-(4-iodophenyl)-3-oxopropanenitrile
Synonyms
4-Iodobenzoylacetonitrile
CAS Number
206346-33-0
MDL Number
MFCD04114351
PubChem SID
162078049
PubChem CID
23132118

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23132118 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.714901  H Acceptors
H Donor LogD (pH = 5.5) 2.4097507 
LogD (pH = 7.4) 2.3894966  Log P 2.410015 
Molar Refractivity 55.1467 cm3 Polarizability 20.953827 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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