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727669-68-3 | (3-Bromo-phenyl)-(7-nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-methanone
CAS No: 727669-68-3 Catalog No: AG01EX5Z MDL No:
Product Description
Catalog Number:
AG01EX5Z
Chemical Name:
(3-Bromo-phenyl)-(7-nitro-2,3-dihydro-benzo[1,4]dioxin-6-yl)-methanone
CAS Number:
727669-68-3
Molecular Formula:
C15H10BrNO5
Molecular Weight:
364.1476
IUPAC Name:
(3-bromophenyl)-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)methanone
InChI:
InChI=1S/C15H10BrNO5/c16-10-3-1-2-9(6-10)15(18)11-7-13-14(22-5-4-21-13)8-12(11)17(19)20/h1-3,6-8H,4-5H2
InChI Key:
CTLFBUKXTDDRJK-UHFFFAOYSA-N
SMILES:
Brc1cccc(c1)C(=O)c1cc2OCCOc2cc1[N+](=O)[O-]
Properties
Complexity:
440
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
362.974g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
5
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
364.151g/mol
Monoisotopic Mass:
362.974g/mol
Rotatable Bond Count:
2
Topological Polar Surface Area:
81.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.5
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