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20249-16-5 molecular structure
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3-oxocyclobutane-1-carbonitrile

ChemBase ID: 294417
Molecular Formular: C5H5NO
Molecular Mass: 95.0993
Monoisotopic Mass: 95.03711379
SMILES and InChIs

SMILES:
N#CC1CC(=O)C1
Canonical SMILES:
N#CC1CC(=O)C1
InChI:
InChI=1S/C5H5NO/c6-3-4-1-5(7)2-4/h4H,1-2H2
InChIKey:
MSAGLWTVMUDVDT-UHFFFAOYSA-N

Cite this record

CBID:294417 http://www.chembase.cn/molecule-294417.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-oxocyclobutane-1-carbonitrile
IUPAC Traditional name
3-oxocyclobutane-1-carbonitrile
Synonyms
3-Oxocyclobutanecarbonitrile
CAS Number
20249-16-5
PubChem SID
180679948
PubChem CID
13082390

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD88752 Please log in.
Data Source Data ID
PubChem 13082390 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.961119  H Acceptors
H Donor LogD (pH = 5.5) -0.12024969 
LogD (pH = 7.4) -0.12024969  Log P -0.12024969 
Molar Refractivity 24.2646 cm3 Polarizability 9.1592 Å3
Polar Surface Area 40.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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