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116422-80-1 | 1,3,5-Pentanetricarbonitrile, 3-(3,5-dimethyl-4-isoxazolyl)-
CAS No: 116422-80-1 Catalog No: AG000CGH MDL No:
Product Description
Catalog Number:
AG000CGH
Chemical Name:
1,3,5-Pentanetricarbonitrile, 3-(3,5-dimethyl-4-isoxazolyl)-
CAS Number:
116422-80-1
Molecular Formula:
C13H14N4O
Molecular Weight:
242.2765
IUPAC Name:
3-(3,5-dimethyl-1,2-oxazol-4-yl)pentane-1,3,5-tricarbonitrile
InChI:
InChI=1S/C13H14N4O/c1-10-12(11(2)18-17-10)13(9-16,5-3-7-14)6-4-8-15/h3-6H2,1-2H3
InChI Key:
BXJZCRYFWADPKI-UHFFFAOYSA-N
SMILES:
N#CCCC(c1c(C)noc1C)(CCC#N)C#N
Properties
Complexity:
412
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
242.117g/mol
Formal Charge:
0
Heavy Atom Count:
18
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
242.282g/mol
Monoisotopic Mass:
242.117g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
97.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
0.8
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