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164238382 molecular structure
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3-(4-methoxyphenyl)-3-methylpyrrolidine-2,5-dione

ChemBase ID: 182472
Molecular Formular: C12H13NO3
Molecular Mass: 219.23652
Monoisotopic Mass: 219.08954328
SMILES and InChIs

SMILES:
C1(=O)NC(=O)CC1(c1ccc(cc1)OC)C
Canonical SMILES:
COc1ccc(cc1)C1(C)CC(=O)NC1=O
InChI:
InChI=1S/C12H13NO3/c1-12(7-10(14)13-11(12)15)8-3-5-9(16-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14,15)
InChIKey:
SRYDZQRKZLMKRO-UHFFFAOYSA-N

Cite this record

CBID:182472 http://www.chembase.cn/molecule-182472.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-methoxyphenyl)-3-methylpyrrolidine-2,5-dione
IUPAC Traditional name
3-(4-methoxyphenyl)-3-methylpyrrolidine-2,5-dione
PubChem SID
164238382
PubChem CID
590575

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 590575 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.076927  H Acceptors
H Donor LogD (pH = 5.5) 1.0816504 
LogD (pH = 7.4) 1.0807593  Log P 1.0816617 
Molar Refractivity 57.9151 cm3 Polarizability 22.619589 Å3
Polar Surface Area 55.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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