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42473-02-9 molecular structure
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2-(2-oxooxolan-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 34333
Molecular Formular: C12H9NO4
Molecular Mass: 231.20416
Monoisotopic Mass: 231.05315777
SMILES and InChIs

SMILES:
C1OC(=O)C(C1)N1C(=O)c2c(C1=O)cccc2
Canonical SMILES:
O=C1N(C2CCOC2=O)C(=O)c2c1cccc2
InChI:
InChI=1S/C12H9NO4/c14-10-7-3-1-2-4-8(7)11(15)13(10)9-5-6-17-12(9)16/h1-4,9H,5-6H2
InChIKey:
HPJABVAESJDAES-UHFFFAOYSA-N

Cite this record

CBID:34333 http://www.chembase.cn/molecule-34333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxooxolan-3-yl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(2-oxooxolan-3-yl)isoindole-1,3-dione
Synonyms
2-(2-Oxotetrahydrofuran-3-yl)-1H-isoindole-1,3(2H)-dione
CAS Number
42473-02-9
MDL Number
MFCD00276776
PubChem SID
160997640
PubChem CID
2783926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 2783926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.64136755  LogD (pH = 7.4) 0.64136755 
Log P 0.64136755  Molar Refractivity 57.7069 cm3
Polarizability 21.633604 Å3 Polar Surface Area 63.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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