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Home > Other Heterocycles > 70156-95-5
70156-95-5 | 3-(1,3-BENZODIOXOL-5-YLCARBONYL)-2-OXA-3-AZABICYCLO[2.2.2]OCT-5-ENE
CAS No: 70156-95-5 Catalog No: AG005XI5 MDL No:
Product Description
Catalog Number:
AG005XI5
Chemical Name:
3-(1,3-BENZODIOXOL-5-YLCARBONYL)-2-OXA-3-AZABICYCLO[2.2.2]OCT-5-ENE
CAS Number:
70156-95-5
Molecular Formula:
C14H13NO4
Molecular Weight:
259.2573
IUPAC Name:
1,3-benzodioxol-5-yl(2-oxa-3-azabicyclo[2.2.2]oct-5-en-3-yl)methanone
InChI:
InChI=1S/C14H13NO4/c16-14(15-10-2-4-11(19-15)5-3-10)9-1-6-12-13(7-9)18-8-17-12/h1-2,4,6-7,10-11H,3,5,8H2
InChI Key:
UULBXGPTOFYQML-UHFFFAOYSA-N
SMILES:
O=C(N1OC2CCC1C=C2)c1ccc2c(c1)OCO2
NSC Number:
328358
Properties
Complexity:
410
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
259.084g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
259.261g/mol
Monoisotopic Mass:
259.084g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
48A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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