CAS No.: 842144-06-3 — (E)-7-bromo-4-chloro-1-ethyl-N-hydroxy-1H-imidazo[4,5-c]pyridine-2-carbimidoyl cyanide ((E)-7-broMo-4-chloro-1-ethyl-N-hydroxy-1H-iMidazo[4,5-c]pyridine-2-carbiMidoyl cyanide)

1. Primary Information

English name:	(E)-7-bromo-4-chloro-1-ethyl-N-hydroxy-1H-imidazo[4,5-c]pyridine-2-carbimidoyl cyanide
CAS No.:	842144-06-3
Molecular formula:	C₁₀H₇BRClN₅O
Molecular weight:	328.55 g/mol
SMILES:	CCN1C2=C(C(=NC=C2Br)Cl)N=C1C(=NO)C#N
Structural class:
Other identifiers:	-

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	1g	98%	17360	RT	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 25 26 0 0 0 0 0 0 0999 V2000 -2.8135 -2.9164 0.2732 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.0873 3.4086 -0.2142 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.4475 -0.5138 0.1743 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0114 -0.9398 0.1507 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2255 1.2663 -0.0195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4773 1.1643 -0.0522 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1258 -0.9625 0.1917 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 2.2684 -0.0622 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2680 -0.4502 0.0984 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4244 -2.3212 0.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8679 0.1235 0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1072 0.9276 -0.0076 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5106 -1.0680 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9082 -2.8723 -1.0748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2455 1.7309 -0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 0.0577 0.0967 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5770 -0.1841 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 1.2810 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2418 -2.3560 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3319 -2.9448 0.7151 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0783 -2.9308 -1.7876 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3059 -3.8833 -0.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6868 -2.2610 -1.5380 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6028 -0.5443 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9386 -1.3495 0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 15 1 0 0 0 0 3 7 1 0 0 0 0 3 25 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 11 2 0 0 0 0 5 12 1 0 0 0 0 6 15 2 0 0 0 0 6 17 1 0 0 0 0 7 16 2 0 0 0 0 8 18 3 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 11 16 1 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 14 21 1 0 0 0 0 14 22 1 0 0 0 0 14 23 1 0 0 0 0 16 18 1 0 0 0 0 17 24 1 0 0 0 0

4. International Nomenclature & Identifiers

4.1 IUPAC Name

(2E)-2-(7-bromo-4-chloro-1-ethylimidazo[4,5-c]pyridin-2-yl)-2-hydroxyiminoacetonitrile

4.2 InChI

InChI=1S/C10H7BrClN5O/c1-2-17-8-5(11)4-14-9(12)7(8)15-10(17)6(3-13)16-18/h4,18H,2H2,1H3/b16-6+

4.3 InChIKey

MOEJRSVSOANIRC-OMCISZLKSA-N

4.4 Canonical SMILES

CCN1C2=C(C(=NC=C2Br)Cl)N=C1C(=NO)C#N

4.5 Isomeric SMILES

CCN1C2=C(C(=NC=C2Br)Cl)N=C1/C(=N/O)/C#N

4.6 SDF file

Coming soon

5. Spectroscopic data

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)

5.3 Mass spectrometry (MS)

Coming soon

5.4 Infrared spectroscopy (IR)

Coming soon

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

Coming soon

1. Primary Information

2. Suppliers & Pricing

3. Structures

3.1 2D structure

3.2 3D structure

4. International Nomenclature & Identifiers

4.1 IUPAC Name

4.2 InChI

4.3 InChIKey

4.4 Canonical SMILES

4.5 Isomeric SMILES

4.6 SDF file

5. Spectroscopic data

5.1 13C nuclear magnetic resonance (13C NMR)

5.2 1H nuclear magnetic resonance (1H NMR)

5.3 Mass spectrometry (MS)

5.4 Infrared spectroscopy (IR)

5.5 Ultraviolet/visible spectroscopy (UV/Vis)

5.1 ¹³C nuclear magnetic resonance (¹³C NMR)

5.2 ¹H nuclear magnetic resonance (¹H NMR)