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Home > Other Heterocycles > 89013-03-6
89013-03-6 | Benzonitrile, 4-(2-bicyclo[2.2.2]oct-1-ylethyl)-
CAS No: 89013-03-6 Catalog No: AG0044E0 MDL No:
Product Description
Catalog Number:
AG0044E0
Chemical Name:
Benzonitrile, 4-(2-bicyclo[2.2.2]oct-1-ylethyl)-
CAS Number:
89013-03-6
Molecular Formula:
C17H21N
Molecular Weight:
239.3553
IUPAC Name:
4-[2-(1-bicyclo[2.2.2]octanyl)ethyl]benzonitrile
InChI:
InChI=1S/C17H21N/c18-13-16-3-1-14(2-4-16)5-9-17-10-6-15(7-11-17)8-12-17/h1-4,15H,5-12H2
InChI Key:
MZWCUEOLGCNVBG-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(cc1)CCC12CCC(CC1)CC2
Properties
Complexity:
307
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
239.167g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
1
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
239.362g/mol
Monoisotopic Mass:
239.167g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
23.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.6
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