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Home > Nitro Compounds > 128097-79-0
128097-79-0 | Isoxazole, 4,5-dihydro-4-(4-methoxyphenyl)-5-nitro-3-phenyl-, (4R,5R)-rel-
CAS No: 128097-79-0 Catalog No: AG000XSG MDL No:
Product Description
Catalog Number:
AG000XSG
Chemical Name:
Isoxazole, 4,5-dihydro-4-(4-methoxyphenyl)-5-nitro-3-phenyl-, (4R,5R)-rel-
CAS Number:
128097-79-0
Molecular Formula:
C16H14N2O4
Molecular Weight:
298.2934
IUPAC Name:
4-(4-methoxyphenyl)-5-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
InChI:
InChI=1S/C16H14N2O4/c1-21-13-9-7-11(8-10-13)14-15(12-5-3-2-4-6-12)17-22-16(14)18(19)20/h2-10,14,16H,1H3
InChI Key:
PXWBFLOLBHJIAX-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)[C@@H]1C(=NO[C@H]1[N+](=O)[O-])c1ccccc1
Properties
Complexity:
420
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
298.095g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
298.298g/mol
Monoisotopic Mass:
298.095g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.4
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