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118602-94-1 molecular structure
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5-(benzyloxy)-3-oxopentanenitrile

ChemBase ID: 814510
Molecular Formular: C12H13NO2
Molecular Mass: 203.23712
Monoisotopic Mass: 203.09462866
SMILES and InChIs

SMILES:
C(#N)CC(=O)CCOCc1ccccc1
Canonical SMILES:
N#CCC(=O)CCOCc1ccccc1
InChI:
InChI=1S/C12H13NO2/c13-8-6-12(14)7-9-15-10-11-4-2-1-3-5-11/h1-5H,6-7,9-10H2
InChIKey:
LEXBKMRBNCBBHJ-UHFFFAOYSA-N

Cite this record

CBID:814510 http://www.chembase.cn/molecule-814510.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(benzyloxy)-3-oxopentanenitrile
IUPAC Traditional name
5-(benzyloxy)-3-oxopentanenitrile
Synonyms
5-(benzyloxy)-3-oxopentanenitrile
CAS Number
118602-94-1

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O36693 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O36693 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.655028  H Acceptors
H Donor LogD (pH = 5.5) 1.8407958 
LogD (pH = 7.4) 1.6520803  Log P 1.8438214 
Molar Refractivity 57.2836 cm3 Polarizability 21.978703 Å3
Polar Surface Area 50.09 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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