3-[(2H3)methyl(nitroso)amino]propanenitrile

• ChemBase ID: 174125
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: N(CCC#N)(C)N=O
• Canonical SMILES: CN(N=O)CCC#N
• InChI: InChI=1S/C4H7N3O/c1-7(6-8)4-2-3-5/h2,4H2,1H3
• InChIKey: HZDLDFBKYBGNHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(^2H₃)methyl(nitroso)amino]propanenitrile
• IUPAC Traditional name: 3-[(^2H₃)methyl(nitroso)amino]propanenitrile
• Synonyms: 3-[Methyl-d3)nitrosoamino]propanenitrile; 3-[N-Nitroso(methyl-d3)amino]propionitrile; 3-(Methylnitrosamino)propionitrile-d3

Database IDs

• PubChem SID: 164230035
• PubChem CID: 71750525

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.18901885
• LogD (pH = 7.4): -0.1884486
• Log P: -0.18844126
• Molar Refractivity: 29.8138 cm^3
• Polarizability: 10.486784 Å^3
• Polar Surface Area: 56.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - M325717

Labelled 3-(Methylnitrosamino)propionitrile (MNPN) (M325715). It was detected for the 1st time in the saliva of betel quid chewers and is a potent carcinogen.

REFERENCES

• Bartsch, H., et al.: Mutat. Res., 250, 103 (1991)
• Su, T., et al.: Drug Metab. Dispos., 24, 884 (1991)
• Guengerich, F., et al.: Chem. Res. Toxicol., 14, 611 (1991)