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Home > Nitro Compounds > 144886-19-1
144886-19-1 | Pyrene, 1-nitro-3-nitroso-
CAS No: 144886-19-1 Catalog No: AG001KAS MDL No:
Product Description
Catalog Number:
AG001KAS
Chemical Name:
Pyrene, 1-nitro-3-nitroso-
CAS Number:
144886-19-1
Molecular Formula:
C16H8N2O3
Molecular Weight:
276.2463
IUPAC Name:
1-nitro-3-nitrosopyrene
InChI:
InChI=1S/C16H8N2O3/c19-17-13-8-14(18(20)21)12-7-5-10-3-1-2-9-4-6-11(13)16(12)15(9)10/h1-8H
InChI Key:
ORRRIEPKBDVTQB-UHFFFAOYSA-N
SMILES:
O=Nc1cc([N+](=O)[O-])c2c3c1ccc1c3c(cc2)ccc1
Properties
Complexity:
449
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
276.053g/mol
Formal Charge:
0
Heavy Atom Count:
21
Hydrogen Bond Acceptor Count:
4
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
276.251g/mol
Monoisotopic Mass:
276.053g/mol
Rotatable Bond Count:
0
Topological Polar Surface Area:
75.2A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.2
Literature
| Title | Journal |
|---|---|
| Comparative reduction of 1-nitro-3-nitrosopyrene and 1-nitro-6-nitrosopyrene: implications for the tumorigenicity of dinitropyrenes. | Cancer letters 19920731 |
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