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Home > Nitro Compounds > 125880-54-8
125880-54-8 | Benzonitrile, 4,4'-[1,6-hexanediylbis(oxy)]bis[3-nitro-
CAS No: 125880-54-8 Catalog No: AG000OW7 MDL No:
Product Description
Catalog Number:
AG000OW7
Chemical Name:
Benzonitrile, 4,4'-[1,6-hexanediylbis(oxy)]bis[3-nitro-
CAS Number:
125880-54-8
Molecular Formula:
C20H18N4O6
Molecular Weight:
410.3801
IUPAC Name:
4-[6-(4-cyano-2-nitrophenoxy)hexoxy]-3-nitrobenzonitrile
InChI:
InChI=1S/C20H18N4O6/c21-13-15-5-7-19(17(11-15)23(25)26)29-9-3-1-2-4-10-30-20-8-6-16(14-22)12-18(20)24(27)28/h5-8,11-12H,1-4,9-10H2
InChI Key:
BQPLOAZGSWZEOS-UHFFFAOYSA-N
SMILES:
N#Cc1ccc(c(c1)[N+](=O)[O-])OCCCCCCOc1ccc(cc1[N+](=O)[O-])C#N
Properties
Complexity:
614
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
410.123g/mol
Formal Charge:
0
Heavy Atom Count:
30
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
410.386g/mol
Monoisotopic Mass:
410.123g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
158A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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