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1051940-71-6 molecular structure
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3-bromooxane-2-carbonitrile

ChemBase ID: 796934
Molecular Formular: C6H8BrNO
Molecular Mass: 190.03782
Monoisotopic Mass: 188.97892588
SMILES and InChIs

SMILES:
O1C(C(CCC1)Br)C#N
Canonical SMILES:
N#CC1OCCCC1Br
InChI:
InChI=1S/C6H8BrNO/c7-5-2-1-3-9-6(5)4-8/h5-6H,1-3H2
InChIKey:
NXFVONYWTJVWRZ-UHFFFAOYSA-N

Cite this record

CBID:796934 http://www.chembase.cn/molecule-796934.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromooxane-2-carbonitrile
IUPAC Traditional name
3-bromooxane-2-carbonitrile
Synonyms
3-BroMotetrahydro-2H-pyran-2-carbonitrile
CAS Number
1051940-71-6

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O5021 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O5021 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.1879876  LogD (pH = 7.4) 1.1879876 
Log P 1.1879876  Molar Refractivity 37.3597 cm3
Polarizability 14.494928 Å3 Polar Surface Area 33.02 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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