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Home > Nitro Compounds > 128097-81-4
128097-81-4 | Isoxazole, 4,5-dihydro-5-(4-methoxyphenyl)-4-nitro-3-phenyl-, (4R,5S)-rel-
CAS No: 128097-81-4 Catalog No: AG000XTE MDL No:
Product Description
Catalog Number:
AG000XTE
Chemical Name:
Isoxazole, 4,5-dihydro-5-(4-methoxyphenyl)-4-nitro-3-phenyl-, (4R,5S)-rel-
CAS Number:
128097-81-4
Molecular Formula:
C16H14N2O4
Molecular Weight:
298.2934
IUPAC Name:
5-(4-methoxyphenyl)-4-nitro-3-phenyl-4,5-dihydro-1,2-oxazole
InChI:
InChI=1S/C16H14N2O4/c1-21-13-9-7-12(8-10-13)16-15(18(19)20)14(17-22-16)11-5-3-2-4-6-11/h2-10,15-16H,1H3
InChI Key:
WDAYJQKHPQQKIF-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)[C@@H]1ON=C([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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