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115706-52-0 | Octanenitrile, 3,5,7-trioxo-
CAS No: 115706-52-0 Catalog No: AG000GRS MDL No:
Product Description
Catalog Number:
AG000GRS
Chemical Name:
Octanenitrile, 3,5,7-trioxo-
CAS Number:
115706-52-0
Molecular Formula:
C8H9NO3
Molecular Weight:
167.1620
IUPAC Name:
3,5,7-trioxooctanenitrile
InChI:
InChI=1S/C8H9NO3/c1-6(10)4-8(12)5-7(11)2-3-9/h2,4-5H2,1H3
InChI Key:
LQSWTFHDYGMBBF-UHFFFAOYSA-N
SMILES:
N#CCC(=O)CC(=O)CC(=O)C
Properties
Complexity:
259
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
167.058g/mol
Formal Charge:
0
Heavy Atom Count:
12
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
167.164g/mol
Monoisotopic Mass:
167.058g/mol
Rotatable Bond Count:
5
Topological Polar Surface Area:
75A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
-0.5
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