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115998-08-8 | 1H-Pyrrole-3-carbonitrile, 2-amino-1-(4-iodophenyl)-4-phenyl-
CAS No: 115998-08-8 Catalog No: AG000HEY MDL No:
Product Description
Catalog Number:
AG000HEY
Chemical Name:
1H-Pyrrole-3-carbonitrile, 2-amino-1-(4-iodophenyl)-4-phenyl-
CAS Number:
115998-08-8
Molecular Formula:
C17H12IN3
Molecular Weight:
385.2018
IUPAC Name:
2-amino-1-(4-iodophenyl)-4-phenylpyrrole-3-carbonitrile
InChI:
InChI=1S/C17H12IN3/c18-13-6-8-14(9-7-13)21-11-16(15(10-19)17(21)20)12-4-2-1-3-5-12/h1-9,11H,20H2
InChI Key:
XUJYEVKNZUSDNW-UHFFFAOYSA-N
SMILES:
N#Cc1c(cn(c1N)c1ccc(cc1)I)c1ccccc1
Properties
Complexity:
390
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
385.008g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
385.208g/mol
Monoisotopic Mass:
385.008g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
54.7A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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