CAS 100593-23-5 | Pyrene, 1-nitro-8-nitroso- | CAS Number 100593-23-5

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100593-23-5 | Pyrene, 1-nitro-8-nitroso-

CAS No: 100593-23-5 Catalog No: AG0002FE MDL No:

Product Description

Catalog Number:

AG0002FE

Chemical Name:

Pyrene, 1-nitro-8-nitroso-

CAS Number:

100593-23-5

Molecular Formula:

C16H8N2O3

Molecular Weight:

276.2463

IUPAC Name:

1-nitro-8-nitrosopyrene

InChI:

InChI=1S/C16H8N2O3/c19-17-13-7-3-9-1-2-10-4-8-14(18(20)21)12-6-5-11(13)15(9)16(10)12/h1-8H

InChI Key:

PAJDGJYLNJGDDA-UHFFFAOYSA-N

SMILES:

O=Nc1ccc2c3c1ccc1c3c(cc2)ccc1[N+](=O)[O-]

Properties

Complexity:

449

Compound Is Canonicalized:

Yes

Covalently-Bonded Unit Count:

Defined Atom Stereocenter Count:

Defined Bond Stereocenter Count:

Exact Mass:

276.053g/mol

Formal Charge:

Heavy Atom Count:

Hydrogen Bond Acceptor Count:

Hydrogen Bond Donor Count:

Isotope Atom Count:

Molecular Weight:

276.251g/mol

Monoisotopic Mass:

276.053g/mol

Rotatable Bond Count:

Topological Polar Surface Area:

75.2A^2

Undefined Atom Stereocenter Count:

Undefined Bond Stereocenter Count:

XLogP3:

4.2

Literature

Title	Journal
Oxidative DNA damage induced by carcinogenic dinitropyrenes in the presence of P450 reductase.	Chemical research in toxicology 20041201
Cellular determinants of the mutational specificity of 1-nitroso-6-nitropyrene and 1-nitroso-8-nitropyrene in the lacI gene of Escherichia coli.	Mutation research 20011212