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Home > Nitro Compounds > 88829-61-2
88829-61-2 | Pyrene, 7-(1,1-dimethylethyl)-1-nitro-
CAS No: 88829-61-2 Catalog No: AG004AC8 MDL No:
Product Description
Catalog Number:
AG004AC8
Chemical Name:
Pyrene, 7-(1,1-dimethylethyl)-1-nitro-
CAS Number:
88829-61-2
Molecular Formula:
C20H17NO2
Molecular Weight:
303.3545
IUPAC Name:
7-tert-butyl-1-nitropyrene
InChI:
InChI=1S/C20H17NO2/c1-20(2,3)15-10-13-5-4-12-7-9-17(21(22)23)16-8-6-14(11-15)18(13)19(12)16/h4-11H,1-3H3
InChI Key:
PDCBFAIRQXMVOK-UHFFFAOYSA-N
SMILES:
[O-][N+](=O)c1ccc2c3c1ccc1c3c(cc2)cc(c1)C(C)(C)C
Properties
Complexity:
477
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
303.126g/mol
Formal Charge:
0
Heavy Atom Count:
23
Hydrogen Bond Acceptor Count:
2
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
303.361g/mol
Monoisotopic Mass:
303.126g/mol
Rotatable Bond Count:
1
Topological Polar Surface Area:
45.8A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
6.5
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