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(2S) -N′-Nitrosonornicotine

CAT: 0024-sc-397525ASize: 50 mgDry Ice: NoHazardous: No
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CAT#:0024-sc-397525ASize:50 mg
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CAS Number
16543-55-8

Chemical Information

N-Nitrosonornicotine

N-Nitrosonornicotine can cause cancer according to an independent committee of scientific and health experts.

CAS Number16543-55-8
PubChem CID12613538
IUPAC Name3-[(2S)-1-nitrosopyrrolidin-2-yl]pyridine
Molecular FormulaC9H11N3O
Molecular Weight177.20
XLogP1.1
Topological Polar Surface Area45.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Heavy Atom Count13
Formal Charge0
Complexity186
SMILES
C1C[C@H](N(C1)N=O)C2=CN=CC=C2
InChI
InChI=1S/C9H11N3O/c13-11-12-6-2-4-9(12)8-3-1-5-10-7-8/h1,3,5,7,9H,2,4,6H2/t9-/m0/s1
InChIKey
XKABJYQDMJTNGQ-VIFPVBQESA-N
Chemical Structure
2D Structure
2D structure of N-Nitrosonornicotine
CAS: 16543-55-8
CID: 12613538
Formula: C9H11N3O
MW: 177.20
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight177.20
XLogP31.1
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count1
Exact Mass177.090211983
Monoisotopic Mass177.090211983
Topological Polar Surface Area45.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity186
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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