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850629-30-0 | 1,2,4-Oxadiazole, 3-(4-bromophenyl)-5-(trinitromethyl)-
CAS No: 850629-30-0 Catalog No: AG004PA0 MDL No:
Product Description
Catalog Number:
AG004PA0
Chemical Name:
1,2,4-Oxadiazole, 3-(4-bromophenyl)-5-(trinitromethyl)-
CAS Number:
850629-30-0
Molecular Formula:
C9H4BrN5O7
Molecular Weight:
374.0614
IUPAC Name:
3-(4-bromophenyl)-5-(trinitromethyl)-1,2,4-oxadiazole
InChI:
InChI=1S/C9H4BrN5O7/c10-6-3-1-5(2-4-6)7-11-8(22-12-7)9(13(16)17,14(18)19)15(20)21/h1-4H
InChI Key:
HENRFZLOTLUIQR-UHFFFAOYSA-N
SMILES:
Brc1ccc(cc1)c1noc(n1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
430
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
372.929g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
9
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
374.063g/mol
Monoisotopic Mass:
372.929g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
176A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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