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823227-05-0 | Benzeneacetonitrile, 2-[6-(2-cyanophenyl)-3-hexene-1,5-diynyl]-
CAS No: 823227-05-0 Catalog No: AG00548Q MDL No:
Product Description
Catalog Number:
AG00548Q
Chemical Name:
Benzeneacetonitrile, 2-[6-(2-cyanophenyl)-3-hexene-1,5-diynyl]-
CAS Number:
823227-05-0
Molecular Formula:
C21H12N2
Molecular Weight:
292.3334
IUPAC Name:
2-[6-[2-(cyanomethyl)phenyl]hex-3-en-1,5-diynyl]benzonitrile
InChI:
InChI=1S/C21H12N2/c22-16-15-20-13-6-5-11-18(20)9-3-1-2-4-10-19-12-7-8-14-21(19)17-23/h1-2,5-8,11-14H,15H2
InChI Key:
KBLGHFMFAVDUNO-UHFFFAOYSA-N
SMILES:
N#CCc1ccccc1C#CC=CC#Cc1ccccc1C#N
Properties
Complexity:
654
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
292.1g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
292.341g/mol
Monoisotopic Mass:
292.1g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
47.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
1
XLogP3:
4.4
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