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199328-34-2 | Propanedioic acid, 2-(4-bromo-2-nitrophenyl)-, 1,3-diethyl ester
CAS No: 199328-34-2 Catalog No: AG002C28 MDL No:
Product Description
Catalog Number:
AG002C28
Chemical Name:
Propanedioic acid, 2-(4-bromo-2-nitrophenyl)-, 1,3-diethyl ester
CAS Number:
199328-34-2
Molecular Formula:
C13H14BrNO6
Molecular Weight:
360.1574
IUPAC Name:
diethyl 2-(4-bromo-2-nitrophenyl)propanedioate
InChI:
InChI=1S/C13H14BrNO6/c1-3-20-12(16)11(13(17)21-4-2)9-6-5-8(14)7-10(9)15(18)19/h5-7,11H,3-4H2,1-2H3
InChI Key:
YXDNLQOEZJOXHS-UHFFFAOYSA-N
SMILES:
CCOC(=O)C(c1ccc(cc1[N+](=O)[O-])Br)C(=O)OCC
Properties
Complexity:
379
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
359g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
6
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
360.16g/mol
Monoisotopic Mass:
359g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
98.4A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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