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28246-87-9 molecular structure
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ethyl 1-cyanocyclobutane-1-carboxylate

ChemBase ID: 274441
Molecular Formular: C8H11NO2
Molecular Mass: 153.17844
Monoisotopic Mass: 153.0789786
SMILES and InChIs

SMILES:
C1(C(=O)OCC)(C#N)CCC1
Canonical SMILES:
CCOC(=O)C1(CCC1)C#N
InChI:
InChI=1S/C8H11NO2/c1-2-11-7(10)8(6-9)4-3-5-8/h2-5H2,1H3
InChIKey:
VPAQDMAYKQBDLT-UHFFFAOYSA-N

Cite this record

CBID:274441 http://www.chembase.cn/molecule-274441.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-cyanocyclobutane-1-carboxylate
IUPAC Traditional name
ethyl 1-cyanocyclobutane-1-carboxylate
Synonyms
ethyl 1-cyanocyclobutane-1-carboxylate
1-Cyano-cyclobutanecarboxylic acid ethyl ester
CAS Number
28246-87-9
MDL Number
MFCD04114273
PubChem SID
164330351
PubChem CID
275343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 275343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.309377  LogD (pH = 7.4) 1.309377 
Log P 1.309377  Molar Refractivity 39.3591 cm3
Polarizability 15.379294 Å3 Polar Surface Area 50.09 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.777 expand Show data source
Purity
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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