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Home > Nitro Compounds > 88234-79-1
88234-79-1 | Propanedioic acid, [1-(2-benzofuranyl)-2-nitroethyl]-, diethyl ester
CAS No: 88234-79-1 Catalog No: AG004CXB MDL No:
Product Description
Catalog Number:
AG004CXB
Chemical Name:
Propanedioic acid, [1-(2-benzofuranyl)-2-nitroethyl]-, diethyl ester
CAS Number:
88234-79-1
Molecular Formula:
C17H19NO7
Molecular Weight:
349.3353
IUPAC Name:
diethyl 2-[1-(1-benzofuran-2-yl)-2-nitroethyl]propanedioate
InChI:
InChI=1S/C17H19NO7/c1-3-23-16(19)15(17(20)24-4-2)12(10-18(21)22)14-9-11-7-5-6-8-13(11)25-14/h5-9,12,15H,3-4,10H2,1-2H3
InChI Key:
BFWWAMVSILIMDM-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(C(c1cc2c(o1)cccc2)C[N+](=O)[O-])C(=O)OCC
Properties
Complexity:
472
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
349.116g/mol
Formal Charge:
0
Heavy Atom Count:
25
Hydrogen Bond Acceptor Count:
7
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
349.339g/mol
Monoisotopic Mass:
349.116g/mol
Rotatable Bond Count:
9
Topological Polar Surface Area:
112A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.9
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