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477201-76-6 | 4,4,5,5-Isoxazoletetracarbonitrile, 3-phenyl-
CAS No: 477201-76-6 Catalog No: AG006ZQK MDL No:
Product Description
Catalog Number:
AG006ZQK
Chemical Name:
4,4,5,5-Isoxazoletetracarbonitrile, 3-phenyl-
CAS Number:
477201-76-6
Molecular Formula:
C13H5N5O
Molecular Weight:
247.2117
IUPAC Name:
3-phenyl-1,2-oxazole-4,4,5,5-tetracarbonitrile
InChI:
InChI=1S/C13H5N5O/c14-6-12(7-15)11(10-4-2-1-3-5-10)18-19-13(12,8-16)9-17/h1-5H
InChI Key:
DOAFWIFBSXJUOL-UHFFFAOYSA-N
SMILES:
N#CC1(C#N)C(=NOC1(C#N)C#N)c1ccccc1
Properties
Complexity:
587
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
247.049g/mol
Formal Charge:
0
Heavy Atom Count:
19
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
247.217g/mol
Monoisotopic Mass:
247.049g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
117A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
1.1
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