N-Nitro-1H-imidazol-2-amine - CAS 123342-91-6

Technical Data

IUPAC Name:	N-(1H-imidazol-2-yl)nitramide
Description:	N-Nitro-1H-imidazol-2-amine is used as a reagent in the synthesis of Imidacloprid-olefin (I274995); a metabolite of Imidacloprid (I274990) which is an active ingredient in certain neuro-active insecticides.
Molecular Weight:	128.09
Molecular Formula:	C3H4N4O2
Canonical SMILES:	C1=CN=C(N1)N[N+](=O)[O-]
InChI:	InChI=1S/C3H4N4O2/c8-7(9)6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)
InChI Key:	GJHZLMMXKXYPKO-UHFFFAOYSA-N
References:	Chauzat, M., et al. Env. Entomol., 38, 514 (2009); Patial, A., et al. Env. Ecol., 27, 320 (2009); Fernandez-Bayo, J., et al. J. Agric., Food Chem., 57, 5435 (2009); Tomizawa, M., et al. J. Med. Chem., 52, 3735 (2009); Chem. and Eng. News 90: 10 (2012).

Complexity:	111
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	128.03342538
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	4
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	128.03342538
Rotatable Bond Count:	1
Topological Polar Surface Area:	86.5Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.5