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Home > Nitro Compounds > 87517-98-4
87517-98-4 | Benzene, 1,1'-(1,2-ethanediyl)bis[2-methyl-4-nitro-
CAS No: 87517-98-4 Catalog No: AG004F74 MDL No:
Product Description
Catalog Number:
AG004F74
Chemical Name:
Benzene, 1,1'-(1,2-ethanediyl)bis[2-methyl-4-nitro-
CAS Number:
87517-98-4
Molecular Formula:
C16H16N2O4
Molecular Weight:
300.3092
IUPAC Name:
2-methyl-1-[2-(2-methyl-4-nitrophenyl)ethyl]-4-nitrobenzene
InChI:
InChI=1S/C16H16N2O4/c1-11-9-15(17(19)20)7-5-13(11)3-4-14-6-8-16(18(21)22)10-12(14)2/h5-10H,3-4H2,1-2H3
InChI Key:
DUSWUNUUPHBELH-UHFFFAOYSA-N
SMILES:
Cc1cc(ccc1CCc1ccc(cc1C)[N+](=O)[O-])[N+](=O)[O-]
Properties
Complexity:
366
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
300.111g/mol
Formal Charge:
0
Heavy Atom Count:
22
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
300.314g/mol
Monoisotopic Mass:
300.111g/mol
Rotatable Bond Count:
3
Topological Polar Surface Area:
91.6A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.5
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