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38167-72-5 molecular structure
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1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 85427
Molecular Formular: C14H15NO2
Molecular Mass: 229.2744
Monoisotopic Mass: 229.11027873
SMILES and InChIs

SMILES:
N1(c2c(cccc2CC)CC)C(=O)C=CC1=O
Canonical SMILES:
CCc1cccc(c1N1C(=O)C=CC1=O)CC
InChI:
InChI=1S/C14H15NO2/c1-3-10-6-5-7-11(4-2)14(10)15-12(16)8-9-13(15)17/h5-9H,3-4H2,1-2H3
InChIKey:
LNOKVKHZEYOLIQ-UHFFFAOYSA-N

Cite this record

CBID:85427 http://www.chembase.cn/molecule-85427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(2,6-diethylphenyl)pyrrole-2,5-dione
Synonyms
1-(2,6-diethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
N-(2,6-Diethylphenyl)maleimide
N-(2,6-二乙基苯)马来酸
CAS Number
38167-72-5
MDL Number
MFCD00173826
PubChem SID
162072543
PubChem CID
300890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 300890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.161708  LogD (pH = 7.4) 3.1617117 
Log P 3.1617117  Molar Refractivity 67.3101 cm3
Polarizability 25.19652 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A 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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