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Home > Nitro Compounds > 145325-48-0
145325-48-0 | Benzoic acid, 4,4'-[1,5-pentanediylbis(oxy)]bis[5-methoxy-2-nitro-
CAS No: 145325-48-0 Catalog No: AG001KSX MDL No:
Product Description
Catalog Number:
AG001KSX
Chemical Name:
Benzoic acid, 4,4'-[1,5-pentanediylbis(oxy)]bis[5-methoxy-2-nitro-
CAS Number:
145325-48-0
Molecular Formula:
C21H22N2O12
Molecular Weight:
494.4056
IUPAC Name:
4-[5-(4-carboxy-2-methoxy-5-nitrophenoxy)pentoxy]-5-methoxy-2-nitrobenzoic acid
InChI:
InChI=1S/C21H22N2O12/c1-32-16-8-12(20(24)25)14(22(28)29)10-18(16)34-6-4-3-5-7-35-19-11-15(23(30)31)13(21(26)27)9-17(19)33-2/h8-11H,3-7H2,1-2H3,(H,24,25)(H,26,27)
InChI Key:
JFXUZZZMAFFGDO-UHFFFAOYSA-N
SMILES:
COc1cc(C(=O)O)c(cc1OCCCCCOc1cc([N+](=O)[O-])c(cc1OC)C(=O)O)[N+](=O)[O-]
Properties
Complexity:
679
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
494.117g/mol
Formal Charge:
0
Heavy Atom Count:
35
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
494.409g/mol
Monoisotopic Mass:
494.117g/mol
Rotatable Bond Count:
12
Topological Polar Surface Area:
203A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.3
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