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87352-07-6 | 5-Isoxazolecarbonitrile, 2-(1,1-dimethylethyl)-2,3-dihydro-3-phenyl-
CAS No: 87352-07-6 Catalog No: AG004L0W MDL No:
Product Description
Catalog Number:
AG004L0W
Chemical Name:
5-Isoxazolecarbonitrile, 2-(1,1-dimethylethyl)-2,3-dihydro-3-phenyl-
CAS Number:
87352-07-6
Molecular Formula:
C14H16N2O
Molecular Weight:
228.2896
IUPAC Name:
2-tert-butyl-3-phenyl-3H-1,2-oxazole-5-carbonitrile
InChI:
InChI=1S/C14H16N2O/c1-14(2,3)16-13(9-12(10-15)17-16)11-7-5-4-6-8-11/h4-9,13H,1-3H3
InChI Key:
SNXYQRMBXIQWLA-UHFFFAOYSA-N
SMILES:
N#CC1=CC(N(O1)C(C)(C)C)c1ccccc1
Properties
Complexity:
352
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
228.126g/mol
Formal Charge:
0
Heavy Atom Count:
17
Hydrogen Bond Acceptor Count:
3
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
228.295g/mol
Monoisotopic Mass:
228.126g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
36.3A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
3.2
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