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1080-52-0 molecular structure
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1-(2,4-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 61283
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
N1(c2c(cc(cc2)C)C)C(=O)C=CC1=O
Canonical SMILES:
Cc1ccc(c(c1)C)N1C(=O)C=CC1=O
InChI:
InChI=1S/C12H11NO2/c1-8-3-4-10(9(2)7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InChIKey:
LWFUFCYGHRBLDH-UHFFFAOYSA-N

Cite this record

CBID:61283 http://www.chembase.cn/molecule-61283.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,4-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(2,4-dimethylphenyl)pyrrole-2,5-dione
Synonyms
1-(2,4-Dimethylphenyl)-1H-pyrrole-2,5-dione
1-(2,4-Dimethyl-phenyl)-pyrrole-2,5-dione
CAS Number
1080-52-0
MDL Number
MFCD00030661
PubChem SID
162027024
PubChem CID
699498

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 699498 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2725725  LogD (pH = 7.4) 2.2725744 
Log P 2.2725744  Molar Refractivity 58.1081 cm3
Polarizability 21.515461 Å3 Polar Surface Area 37.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.747 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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