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217314-37-9 molecular structure
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1-(3-iodophenyl)-2,5-dimethyl-1H-pyrrole

ChemBase ID: 42868
Molecular Formular: C12H12IN
Molecular Mass: 297.13485
Monoisotopic Mass: 297.00144739
SMILES and InChIs

SMILES:
n1(c2cc(I)ccc2)c(ccc1C)C
Canonical SMILES:
Ic1cccc(c1)n1c(C)ccc1C
InChI:
InChI=1S/C12H12IN/c1-9-6-7-10(2)14(9)12-5-3-4-11(13)8-12/h3-8H,1-2H3
InChIKey:
ZONDZQDYFVQUKL-UHFFFAOYSA-N

Cite this record

CBID:42868 http://www.chembase.cn/molecule-42868.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-iodophenyl)-2,5-dimethyl-1H-pyrrole
IUPAC Traditional name
1-(3-iodophenyl)-2,5-dimethylpyrrole
Synonyms
1-(3-Iodophenyl)-2,5-dimethyl-1H-pyrrole
CAS Number
217314-37-9
MDL Number
MFCD07429165
PubChem SID
162047631
PubChem CID
4763629

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4763629 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5814  LogD (pH = 7.4) 3.5814 
Log P 3.5814  Molar Refractivity 79.4723 cm3
Polarizability 26.801464 Å3 Polar Surface Area 4.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103 - 106 °C expand Show data source
103-106°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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