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The molecular formula is C10H13N3O2.
The molecular weight is 207.23 g/mol.
The synonyms include 64091-91-4, 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, NNK, and NNK (carcinogen).
Yes, it is a natural product found in Nicotiana tabacum.
The IUPAC name is N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide.
The InChI is InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3.
The InChIKey is FLAQQSHRLBFIEZ-UHFFFAOYSA-N.
The CAS number is 64091-91-4.
Yes, it is listed with the NCI Thesaurus code C29801.
The computed properties include a molecular weight of 207.23 g/mol, XLogP3-AA value of 0.8, and zero hydrogen bond donor count.
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