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880-38-6 | 4a(2H)-Naphthalenecarbonitrile, octahydro-8a-methyl-3-oxo-, cis-
CAS No: 880-38-6 Catalog No: AG004J6S MDL No:
Product Description
Catalog Number:
AG004J6S
Chemical Name:
4a(2H)-Naphthalenecarbonitrile, octahydro-8a-methyl-3-oxo-, cis-
CAS Number:
880-38-6
Molecular Formula:
C12H17NO
Molecular Weight:
191.2695
IUPAC Name:
(4aR,8aR)-8a-methyl-6-oxo-2,3,4,5,7,8-hexahydro-1H-naphthalene-4a-carbonitrile
InChI:
InChI=1S/C12H17NO/c1-11-5-2-3-6-12(11,9-13)8-10(14)4-7-11/h2-8H2,1H3/t11-,12+/m1/s1
InChI Key:
VDTIJFRUZIAMNB-NEPJUHHUSA-N
SMILES:
N#C[C@]12CCCC[C@]2(C)CCC(=O)C1
Properties
Complexity:
314
Compound Is Canonicalized:
Yes
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:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
191.274g/mol
Monoisotopic Mass:
191.131g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
40.9A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2
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