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MFCD22383944 molecular structure
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N-(3-iodoquinolin-8-yl)acetamide

ChemBase ID: 71424
Molecular Formular: C11H9IN2O
Molecular Mass: 312.10643
Monoisotopic Mass: 311.97596092
SMILES and InChIs

SMILES:
n1c2c(NC(=O)C)cccc2cc(c1)I
Canonical SMILES:
CC(=O)Nc1cccc2c1ncc(c2)I
InChI:
InChI=1S/C11H9IN2O/c1-7(15)14-10-4-2-3-8-5-9(12)6-13-11(8)10/h2-6H,1H3,(H,14,15)
InChIKey:
GHGQOWJMGOYLPH-UHFFFAOYSA-N

Cite this record

CBID:71424 http://www.chembase.cn/molecule-71424.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(3-iodoquinolin-8-yl)acetamide
IUPAC Traditional name
N-(3-iodoquinolin-8-yl)acetamide
Synonyms
N-(3-Iodoquinolin-8-yl)acetamide
MDL Number
MFCD22383944
PubChem SID
162037014
PubChem CID
71299232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 71299232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.487538  H Acceptors
H Donor LogD (pH = 5.5) 2.2974842 
LogD (pH = 7.4) 2.2975512  Log P 2.2975552 
Molar Refractivity 68.2048 cm3 Polarizability 26.867334 Å3
Polar Surface Area 41.99 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
127 - 135 °C expand Show data source
127-135°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Purity
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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