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1-Nitropyrene

CAT: 1489-N9120-02Size: 5 gDry Ice: NoHazardous: No
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CAT#:1489-N9120-02Size:5 g
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CAS Number
5522-43-0
Purity
0.98

Chemical Information

1-Nitropyrene

1-Nitropyrene can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).

CAS Number5522-43-0
PubChem CID21694
IUPAC Name1-nitropyrene
Molecular FormulaC16H9NO2
Molecular Weight247.25
XLogP5
Topological Polar Surface Area45.8
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Heavy Atom Count19
Formal Charge0
Complexity377
SMILES
C1=CC2=C3C(=C1)C=CC4=C(C=CC(=C43)C=C2)[N+](=O)[O-]
InChI
InChI=1S/C16H9NO2/c18-17(19)14-9-7-12-5-4-10-2-1-3-11-6-8-13(14)16(12)15(10)11/h1-9H
InChIKey
ALRLPDGCPYIVHP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 1-Nitropyrene
CAS: 5522-43-0
CID: 21694
Formula: C16H9NO2
MW: 247.25
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight247.25
XLogP35
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count0
Exact Mass247.063328530
Monoisotopic Mass247.063328530
Topological Polar Surface Area45.8 Ų
Heavy Atom Count19
Formal Charge0
Complexity377
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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