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Home > Other Heterocycles > 846542-90-3
846542-90-3 | (1R,4S)-4,7,7-TRIMETHYL-2-(1,2-PROPADIEN-1-YL)-2-AZABICYCLO[2.2.1]HEPTAN-3-ONE
CAS No: 846542-90-3 Catalog No: AG004SZU MDL No:
Product Description
Catalog Number:
AG004SZU
Chemical Name:
(1R,4S)-4,7,7-TRIMETHYL-2-(1,2-PROPADIEN-1-YL)-2-AZABICYCLO[2.2.1]HEPTAN-3-ONE
CAS Number:
846542-90-3
Molecular Formula:
C12H17NO
Molecular Weight:
191.2695
IUPAC Name:
(1R,4S)-4,7,7-trimethyl-2-propa-1,2-dienyl-2-azabicyclo[2.2.1]heptan-3-one
InChI:
InChI=1S/C12H17NO/c1-5-8-13-9-6-7-12(4,10(13)14)11(9,2)3/h8-9H,1,6-7H2,2-4H3/t9-,12-/m1/s1
InChI Key:
MNKQERFUCRQCHH-BXKDBHETSA-N
SMILES:
C=C=CN1C(=O)[C@@]2(C([C@H]1CC2)(C)C)C
Properties
Complexity:
338
Compound Is Canonicalized:
No
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
191.131g/mol
Formal Charge:
0
Heavy Atom Count:
14
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.274g/mol
Monoisotopic Mass:
191.131g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
20.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.7
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