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88745-12-4 | 1H-Pyrrole-3,4-dicarbonitrile, 2-amino-1-(4-chlorophenyl)-5-phenyl-
CAS No: 88745-12-4 Catalog No: AG004F5O MDL No:
Product Description
Catalog Number:
AG004F5O
Chemical Name:
1H-Pyrrole-3,4-dicarbonitrile, 2-amino-1-(4-chlorophenyl)-5-phenyl-
CAS Number:
88745-12-4
Molecular Formula:
C18H11ClN4
Molecular Weight:
318.7597
IUPAC Name:
2-amino-1-(4-chlorophenyl)-5-phenylpyrrole-3,4-dicarbonitrile
InChI:
InChI=1S/C18H11ClN4/c19-13-6-8-14(9-7-13)23-17(12-4-2-1-3-5-12)15(10-20)16(11-21)18(23)22/h1-9H,22H2
InChI Key:
XTSYVJNQEOWUMX-UHFFFAOYSA-N
SMILES:
N#Cc1c(C#N)c(n(c1c1ccccc1)c1ccc(cc1)Cl)N
Properties
Complexity:
504
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
318.067g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
318.764g/mol
Monoisotopic Mass:
318.067g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
78.5A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.3
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