Compound: 64091-91-4
SMILES: O=NN(CCCC(=O)c1cnccc1)C
InChIKey: FLAQQSHRLBFIEZ-UHFFFAOYSA-N
Synonyms: 64091-91-4, 4-(N-Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(METHYLNITROSAMINO)-1-(3-PYRIDYL)-1-BUTANONE, 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone, N-methyl-N-(4-oxo-4-pyridin-3-ylbutyl)nitrous amide, DTXSID3020881, 4-(N-nitrosomethylamino)-1-(3-pyridyl)butan-1-one, 7S395EDO61, 4-[methyl(nitroso)amino]-1-(pyridin-3-yl)butan-1-one, 4-(methylnitrosoamino)-1-(3-pyridyl)-1-butanone, DTXCID70881, CHEBI:32692, Nicotine-derived nitrosamine ketone, NNK cpd, 4-(methyl(nitroso)amino)-1-(pyridin-3-yl)butan-1-one, RefChem:25941, 4-Methylnitrosamino-1,3-pyridyl-1-butanone, 4-n-nitrosomethylamino-1-3-pyridyl-1-butanone, 4'-(nitrosomethylamino)-1-(3-pyridyl)-1-butanone, NNK, NNK (carcinogen), 1-Butanone, 4-(methylnitrosoamino)-1-(3-pyridinyl)-, MFCD00274580, 64091-50-5, 4-(methylnitrosoamino)-1-(3-pyridinyl)-1-butanone, 4-(N-Nitroso-N-methylamino)-1-(3-pyridyl)-1-butanone, N-Methyl-N-[4-oxo-4-(pyridin-3-yl)butyl]nitrous amide, 4-Methylnitrosoamino-1-(3-pyridinyl)-1-butanone, N-Nitrosonornicotine-ketone, N-Methyl-N-nitroso-4-oxo-4-(3-pyridyl)butyl amine, 4-(Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone, N-methyl-N-(4-oxo-4-(pyridin-3-yl)butyl)nitrous amide, 4-(Nitrosomethylamino)-1-(3-pyridyl)-1-butanone, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-(butanone), 4-[methyl(nitroso)amino]-1-pyridin-3-ylbutan-1-one, Ketone, 3-pyridyl 3-(N-methyl-N-nitrosamino)propyl, N-Nitrosonornicotine ketone, CCRIS 1150, BRN 3548355, UNII-7S395EDO61, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (1.0 mg/mL in Methanol), 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (10mg/mL in Methanol), HSDB 7771, 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (1.0 mg/mL in Acetonitrile), NNK (Standard), 4-(Nitrosoamino-N-methyl)-1-(3-pyridyl)-1-butanone, 4-(N-Methyl-N-nitrosoamino)-4-(3-pyridyl)-1-butanone, NNK?, SCHEMBL454516, 1-Butanone, 4-(methylnitrosamino)-1-(3-pyridyl)-, orb1306625, CHEMBL2311069, SCHEMBL29367901, MSK4906, NNK (CARCINOGEN) [HSDB], GLXC-02967, EX-A9302, Tox21_303771, AKOS028109857, EBC-148045, HY-126477R, NCGC00163358-01, NCGC00357285-01, FM153273, MS-23132, SY062201, CAS-64091-91-4, HY-126477, CS-0104774, NS00073885, A50811, Q6138931, 1-Butanone,4-(methylnitrosoamino)-1-(3-pyridinyl)-, 4-(n-nitrosomethylamino)-1-(3-pyridinyl)-1-butanone, N-methyl-N-[4-oxo-4-(3-pyridyl)butyl]nitrous amide, 1-Butanone, 4-(N-methyl-N-nitrosamino)-1-(3-pyridyl), 4-(methylnitrosamino)-1-(3-pyridyl)-1-butanone (nnk), 4-(Methylnitrosoamino)-1-(3-Pyridinyl)-1-Butanone (Nnk), METHYLNITROSOAMINO-1-(3-PYRIDINYL)-1-BUTANONE, 4-, 4-(1-Methyl-2-oxohydrazino)-1-(3-pyridinyl)-1-butanone #, 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; NNK;, 4-(N-NITROSOMETHYLAMINO)-1-(3-PYRIDYL)-1-BUTANONE [IARC], 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (1 mg/mL in Methanol), 4-(Methylnitrosamino)-1-(3-pyridyl)-1-butanone (10 mg/mL in Methanol), 4-(Methylnitrosoamino)-1-(3-pyridinyl)-1-butanone, analytical standard, InChI=1/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H
Theoretical properties:
molecular_formula: C10H13N3O2
molecular_weight: 207.23 g/mol
exact_mass: 207.100776666 g/mol
formal_charge: 0
hydrogen_bond_donor_count: 0
hydrogen_bond_acceptor_count: 5
rotatable_bond_count: 5
heavy_atom_count: 15
topological_polar_surface_area: 62.6 Å²
isotope_atom_count: 0
covalently_bonded_unit_count: 1
Physical properties:
physical_state: Light-yellow crystalline soild
color: Light-yellow crystalline soild
melting_point: 151 to 153 °F (NTP, 1992)
density: less than 1 (NTP, 1992)
solubility: 10 to 50 mg/mL at 65.3 °F (NTP, 1992)
Descriptions:
pubchem: 4-(N-Nitrosomethylamino)-1-(3-pyridyl)1-butanone can cause cancer according to The World Health Organization's International Agency for Research on Cancer (IARC).
chembl: Unnamed Compound is a small molecule listed in the ChEMBL database but has not progressed to an approved clinical phase.
wikipedia: Nicotine-derived nitrosamine ketone (NNK) is one of the key tobacco-specific nitrosamines (TSNAs) derived from nicotine.  It plays an important role in carcinogenesis. The conversion of nicotine to NNK entails opening of the pyrrolidine ring.