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31489-19-7 molecular structure
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1-(2,5-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione

ChemBase ID: 61288
Molecular Formular: C12H11NO2
Molecular Mass: 201.22124
Monoisotopic Mass: 201.0789786
SMILES and InChIs

SMILES:
N1(c2c(ccc(c2)C)C)C(=O)C=CC1=O
Canonical SMILES:
O=C1C=CC(=O)N1c1cc(C)ccc1C
InChI:
InChI=1S/C12H11NO2/c1-8-3-4-9(2)10(7-8)13-11(14)5-6-12(13)15/h3-7H,1-2H3
InChIKey:
JTMRNNLDGAGYQJ-UHFFFAOYSA-N

Cite this record

CBID:61288 http://www.chembase.cn/molecule-61288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2,5-dimethylphenyl)-2,5-dihydro-1H-pyrrole-2,5-dione
IUPAC Traditional name
1-(2,5-dimethylphenyl)pyrrole-2,5-dione
Synonyms
1-(2,5-Dimethylphenyl)-1H-pyrrole-2,5-dione
1-(2,5-Dimethyl-phenyl)-pyrrole-2,5-dione
CAS Number
31489-19-7
MDL Number
MFCD00175392
PubChem SID
162027029
PubChem CID
709153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 709153 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 21.515457 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)
Melting Point
79 - 81°C expand Show data source
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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