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651314-80-6 | 1-Azabicyclo[2.2.2]octane, 2-[(2E)-3-(5-isoxazolyl)-2-propenyl]-
CAS No: 651314-80-6 Catalog No: AG006QX4 MDL No:
Product Description
Catalog Number:
AG006QX4
Chemical Name:
1-Azabicyclo[2.2.2]octane, 2-[(2E)-3-(5-isoxazolyl)-2-propenyl]-
CAS Number:
651314-80-6
Molecular Formula:
C13H18N2O
Molecular Weight:
218.2948
IUPAC Name:
5-[3-(1-azabicyclo[2.2.2]octan-2-yl)prop-1-enyl]-1,2-oxazole
InChI:
InChI=1S/C13H18N2O/c1(3-13-4-7-14-16-13)2-12-10-11-5-8-15(12)9-6-11/h1,3-4,7,11-12H,2,5-6,8-10H2
InChI Key:
GOZSLDWGGBRCFV-UHFFFAOYSA-N
SMILES:
C(=C\c1ccno1)/CC1CC2CCN1CC2
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
218.142g/mol
Formal Charge:
0
Heavy Atom Count:
16
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
218.3g/mol
Monoisotopic Mass:
218.142g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
29.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
1
XLogP3:
2.3
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