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3416-57-7 molecular structure
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2-(2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 57931
Molecular Formular: C11H9NO3
Molecular Mass: 203.19406
Monoisotopic Mass: 203.05824315
SMILES and InChIs

SMILES:
N1(C(=O)c2c(C1=O)cccc2)CC(=O)C
Canonical SMILES:
CC(=O)CN1C(=O)c2c(C1=O)cccc2
InChI:
InChI=1S/C11H9NO3/c1-7(13)6-12-10(14)8-4-2-3-5-9(8)11(12)15/h2-5H,6H2,1H3
InChIKey:
STMRGLKPBJVVEG-UHFFFAOYSA-N

Cite this record

CBID:57931 http://www.chembase.cn/molecule-57931.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-oxopropyl)-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-(2-oxopropyl)isoindole-1,3-dione
Synonyms
2-(2-Oxopropyl)-1H-isoindole-1,3(2H)-dione
N-Acetonylphthalimide
1-(N-Phthalimidyl)-2-propanone
Phthalimidoacetone
N-Acetonylphthalimide
N-丙酮基邻苯二甲酰亚胺
CAS Number
3416-57-7
MDL Number
MFCD00088346
PubChem SID
162062694
PubChem CID
235046

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.950762  H Acceptors
H Donor LogD (pH = 5.5) 0.72470796 
LogD (pH = 7.4) 0.72470796  Log P 0.72470796 
Molar Refractivity 53.8472 cm3 Polarizability 19.774714 Å3
Polar Surface Area 54.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMF expand Show data source
Apperance
White Solid expand Show data source
Partition Coefficient
0.752 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C11H9NO3 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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