AG002JQA

208510-03-6 | 1H-Imidazole-4-carbonitrile, 5-nitro-

AG002JQA

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CAS Number	208510-03-6
Catalog Number	AG002JQA(AGN-PC-005JSS)
Chemical Name	1H-Imidazole-4-carbonitrile, 5-nitro-
IUPAC Name	5-nitro-1H-imidazole-4-carbonitrile
InChI	InChI=1S/C4H2N4O2/c5-1-3-4(8(9)10)7-2-6-3/h2H,(H,6,7)
InChI Key	UNHKJVQFVZYKRW-UHFFFAOYSA-N
MDL Number	MFCD19218753
Molecular Formula	C4H2N4O2
Molecular Weight	138.0843
SMILES	[O-][N+](=O)C1=C(NC=N1)C#N
Synonyms	4-NITROIMIDAZOLE-5-CARBONITRILE, 208510-03-6, 4-nitro-1H-imidazole-5-carbonitrile, 1H-Imidazole-4-carbonitrile, 5-nitro-, 5-nitro-1H-Imidazole-4-carbonitrile, 4-nitro-5-cyanoimidazole, SCHEMBL10436831, KS-00000EGW, 6216AJ, MFCD19218753, ZINC79642922, AKOS006355935, AKOS022183231, AKOS028109343, FCH3728515, TRA0093723, AS-32584, CJ-21977, SY016355, AB0060978, AJ-123793, AX8268761, DB-023608, TC-307727, FT-0743930, K-6031, MFCD19218753 (97+%), C4H2N4O2, 5-nitro-3H-imidazole-4-carbonitrile, CID11263522, 104901-43-1,

Complexity	189
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	138.018g/mol
Formal Charge	0
Heavy Atom Count	10
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	138.086g/mol
Monoisotopic Mass	138.018g/mol
Rotatable Bond Count	0
Topological Polar Surface Area	98.3A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.3

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301-H311-H331
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P310-P311
UN Code	UN 2811

Certificate of Analysis

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