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92634-76-9 molecular structure
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ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate

ChemBase ID: 83983
Molecular Formular: C13H13NO4
Molecular Mass: 247.24662
Monoisotopic Mass: 247.0844579
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)C(=O)OCC)C(=O)CCC1=O
Canonical SMILES:
CCOC(=O)c1ccc(cc1)N1C(=O)CCC1=O
InChI:
InChI=1S/C13H13NO4/c1-2-18-13(17)9-3-5-10(6-4-9)14-11(15)7-8-12(14)16/h3-6H,2,7-8H2,1H3
InChIKey:
BGNSWUCREVARSU-UHFFFAOYSA-N

Cite this record

CBID:83983 http://www.chembase.cn/molecule-83983.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
IUPAC Traditional name
ethyl 4-(2,5-dioxopyrrolidin-1-yl)benzoate
Synonyms
Ethyl 4-(2,5-dioxotetrahydro-1H-pyrrol-1-yl)benzoate
CAS Number
92634-76-9
MDL Number
MFCD00173914
PubChem SID
162071099
PubChem CID
2758742

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
OR26794 external link Add to cart Please log in.
Data Source Data ID
PubChem 2758742 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.163942  H Acceptors
H Donor LogD (pH = 5.5) 1.2484479 
LogD (pH = 7.4) 1.2484479  Log P 1.2484479 
Molar Refractivity 63.7296 cm3 Polarizability 24.53935 Å3
Polar Surface Area 63.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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