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1020719-96-3 molecular structure
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2,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-2H6)-1H-isoindole-1,3-dione

ChemBase ID: 178398
Molecular Formular: C8H9NO2
Molecular Mass: 151.16256
Monoisotopic Mass: 151.06332853
SMILES and InChIs

SMILES:
C1C=CCC2C1C(=O)NC2=O
Canonical SMILES:
O=C1NC(=O)C2C1CC=CC2
InChI:
InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
InChIKey:
CIFFBTOJCKSRJY-UHFFFAOYSA-N

Cite this record

CBID:178398 http://www.chembase.cn/molecule-178398.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3,3a,4,7,7a-hexahydro(4,4,5,6,7,7-2H6)-1H-isoindole-1,3-dione
IUPAC Traditional name
3a,7a-dihydro(4,4,5,6,7,7-2H6)-2H-isoindole-1,3-dione
Synonyms
3a,4,7,7a-Tetrahydro-4,7-d2-1H-isoindole-1,3(2H)-dione-4,5,6,7-d4
4-Cyclohexene-1,2-dicarboximide-d6
1,2,3,6-Tetrahydrophthalimide-3,3,4,5,6,6-d6
CAS Number
1020719-96-3
PubChem SID
164234308
PubChem CID
45040504

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T294250 external link Add to cart
PubChem 45040504 external link
Data Source Data ID Price
TRC
T294250 external link Add to cart Please log in.
Data Source Data ID
PubChem 45040504 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.417695  H Acceptors
H Donor LogD (pH = 5.5) 0.15598558 
LogD (pH = 7.4) 0.15557876  Log P 0.15599076 
Molar Refractivity 39.9468 cm3 Polarizability 15.078897 Å3
Polar Surface Area 46.17 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
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
132-134°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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