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113639-34-2 | Isoxazole, 4-bromo-4,5-dihydro-5-(4-methoxyphenyl)-4-nitro-3-phenyl-
CAS No: 113639-34-2 Catalog No: AG00097S MDL No:
Product Description
Catalog Number:
AG00097S
Chemical Name:
Isoxazole, 4-bromo-4,5-dihydro-5-(4-methoxyphenyl)-4-nitro-3-phenyl-
CAS Number:
113639-34-2
Molecular Formula:
C16H13BrN2O4
Molecular Weight:
377.1894
IUPAC Name:
4-bromo-5-(4-methoxyphenyl)-4-nitro-3-phenyl-5H-1,2-oxazole
InChI:
InChI=1S/C16H13BrN2O4/c1-22-13-9-7-12(8-10-13)15-16(17,19(20)21)14(18-23-15)11-5-3-2-4-6-11/h2-10,15H,1H3
InChI Key:
SVIWVAXNQNXEHS-UHFFFAOYSA-N
SMILES:
COc1ccc(cc1)C1ON=C(C1(Br)[N+](=O)[O-])c1ccccc1
Properties
Complexity:
467
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
376.006g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
377.194g/mol
Monoisotopic Mass:
376.006g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
76.6A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
4.1
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