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Home > Nitro Compounds > 86674-50-2
86674-50-2 | trans-4,5-Dihydro-4,5-dihydroxy-1-nitropyrene
CAS No: 86674-50-2 Catalog No: AG004OHW MDL No:
Product Description
Catalog Number:
AG004OHW
Chemical Name:
trans-4,5-Dihydro-4,5-dihydroxy-1-nitropyrene
CAS Number:
86674-50-2
Molecular Formula:
C16H11NO4
Molecular Weight:
281.2628
IUPAC Name:
(4R,5R)-1-nitro-4,5-dihydropyrene-4,5-diol
InChI:
InChI=1S/C16H11NO4/c18-15-10-3-1-2-8-4-5-9-12(17(20)21)7-6-11(16(15)19)14(9)13(8)10/h1-7,15-16,18-19H/t15-,16-/m1/s1
InChI Key:
OLIXQTVIIHUWKL-HZPDHXFCSA-N
SMILES:
O[C@H]1[C@H](O)c2cccc3c2c2c1ccc(c2cc3)[N+](=O)[O-]
Properties
Complexity:
437
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
2
Defined Bond Stereocenter Count:
0
Exact Mass:
281.069g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
2
Isotope Atom Count:
0
Molecular Weight:
281.267g/mol
Monoisotopic Mass:
281.069g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
86.3A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3
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