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Home > Nitro Compounds > 823227-55-0
823227-55-0 | Benzonitrile, 2-[[2-[(3-nitrophenyl)ethynyl]phenyl]ethynyl]-
CAS No: 823227-55-0 Catalog No: AG004YTI MDL No:
Product Description
Catalog Number:
AG004YTI
Chemical Name:
Benzonitrile, 2-[[2-[(3-nitrophenyl)ethynyl]phenyl]ethynyl]-
CAS Number:
823227-55-0
Molecular Formula:
C23H12N2O2
Molecular Weight:
348.3536
IUPAC Name:
2-[2-[2-[2-(3-nitrophenyl)ethynyl]phenyl]ethynyl]benzonitrile
InChI:
InChI=1S/C23H12N2O2/c24-17-22-10-4-3-9-21(22)15-14-20-8-2-1-7-19(20)13-12-18-6-5-11-23(16-18)25(26)27/h1-11,16H
InChI Key:
YILOXNMIVNGGPH-UHFFFAOYSA-N
SMILES:
N#Cc1ccccc1C#Cc1ccccc1C#Cc1cccc(c1)[N+](=O)[O-]
Properties
Complexity:
716
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
348.09g/mol
Formal Charge:
0
Heavy Atom Count:
27
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
348.361g/mol
Monoisotopic Mass:
348.09g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
69.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
5.5
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