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879687-90-8 molecular structure
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2-benzyl-octahydro-1H-isoindol-4-one

ChemBase ID: 44484
Molecular Formular: C15H19NO
Molecular Mass: 229.31746
Monoisotopic Mass: 229.14666423
SMILES and InChIs

SMILES:
N1(CC2C(C1)CCCC2=O)Cc1ccccc1
Canonical SMILES:
O=C1CCCC2C1CN(C2)Cc1ccccc1
InChI:
InChI=1S/C15H19NO/c17-15-8-4-7-13-10-16(11-14(13)15)9-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2
InChIKey:
CEOKBKQHDGSNSQ-UHFFFAOYSA-N

Cite this record

CBID:44484 http://www.chembase.cn/molecule-44484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-benzyl-octahydro-1H-isoindol-4-one
IUPAC Traditional name
2-benzyl-hexahydro-1H-isoindol-4-one
Synonyms
2-Benzyloctahydro-4H-isoindol-4-one
2-benzylhexahydro-1H-isoindol-4(2H)-one
2-benzyl-octahydro-1H-isoindol-4-one
CAS Number
879687-90-8
MDL Number
MFCD10758102
PubChem SID
162049247
PubChem CID
43811203

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.845837  H Acceptors
H Donor LogD (pH = 5.5) -0.6762163 
LogD (pH = 7.4) 0.7852657  Log P 2.6305003 
Molar Refractivity 69.075 cm3 Polarizability 27.058523 Å3
Polar Surface Area 20.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
Oil expand Show data source
Hydrophobicity(logP)
2.508 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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