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1010798-64-7,MFCD17016045
Catalog No.:AA0003KY
1010798-64-7 | 3-Oxo-3-(tetrahydro-2h-pyran-4-yl)propanenitrile
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1g
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$743.00   $520.00
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Technical Information
Catalog Number:
AA0003KY
Chemical Name:
3-Oxo-3-(tetrahydro-2h-pyran-4-yl)propanenitrile
CAS Number:
1010798-64-7
Molecular Formula:
C8H11NO2
Molecular Weight:
153.1784
MDL Number:
MFCD17016045
IUPAC Name:
3-(oxan-4-yl)-3-oxopropanenitrile
InChI:
InChI=1S/C8H11NO2/c9-4-1-8(10)7-2-5-11-6-3-7/h7H,1-3,5-6H2
InChI Key:
BEMLWTKUQPQXNH-UHFFFAOYSA-N
SMILES:
N#CCC(=O)C1CCOCC1
Properties
Computed Properties
 
Complexity:
186  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
153.079g/mol
Formal Charge:
0
Heavy Atom Count:
11  
Hydrogen Bond Acceptor Count:
3  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
153.181g/mol
Monoisotopic Mass:
153.079g/mol
Rotatable Bond Count:
2  
Topological Polar Surface Area:
50.1A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.1  

Synonyms
 
3-Oxo-3-(tetrahydro-2H-pyran-4-yl)propanenitrile 
1010798-64-7 
PB18218 
QC-5880 
KS-000003O6 
AS-51183 
AJ-113969 
CS-0051672 
FT-0686261 
Q-2780 
2H-Pyran-4-propanenitrile, tetrahydro-beta-oxo- 
Z1945706171 
3-(oxan-4-yl)-3-oxopropanenitrile 
C8H11NO2 
SCHEMBL1013269 
DTXSID70734486 
BEMLWTKUQPQXNH-UHFFFAOYSA-N 
0329AA 
MFCD17016045 
ZINC61672426 
AKOS012204164 
Literature
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