CAS No.: 1018-71-9 — Pyrrolnitrin (硝吡咯菌素)

1. Primary Information

English name:	Pyrrolnitrin
CAS No.:	1018-71-9
Molecular formula:	C₁₀H₆Cl₂N₂O₂
Molecular weight:	257.07 g/mol
SMILES:	C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl
Structural class:
Other identifiers:	Pyrrolnitrin

2. Suppliers & Pricing

Supplier	Pack size	Purity	Price (CNY)	Storage conditions	Lead time	Notes
Kehua Intelligence	5mg	95%	1600	-20℃	in stock	-

3. Structures

3.1 2D structure

3.2 3D structure

-1 -2 -3 22 23 0 0 0 0 0 0 0999 V2000 1.9870 -0.3504 2.4458 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6925 1.0816 0.1398 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.4967 1.9560 -0.1046 O 0 5 0 0 0 0 0 0 0 0 0 0 -1.6195 2.5169 0.0573 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2411 0.1484 -1.1873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7159 1.6569 -0.0356 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.0970 -0.7031 -0.1681 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3011 -0.3653 -0.2478 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0839 0.2773 -0.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4536 -2.0513 -0.1965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2605 -0.1930 0.7758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9297 -0.1499 -1.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4272 -0.0906 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4542 0.1246 0.1662 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7970 -2.4192 -0.1214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7838 -1.4388 -0.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3012 -2.8303 -0.2759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5716 -0.1792 -2.4715 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4346 0.3360 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9435 0.3541 -1.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0746 -3.4690 -0.1432 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8259 -1.7431 0.0394 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 13 1 0 0 0 0 3 6 1 0 0 0 0 4 6 2 0 0 0 0 5 12 1 0 0 0 0 5 14 1 0 0 0 0 5 20 1 0 0 0 0 6 9 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 8 12 2 0 0 0 0 9 13 1 0 0 0 0 10 15 2 0 0 0 0 10 17 1 0 0 0 0 11 14 2 0 0 0 0 12 18 1 0 0 0 0 13 16 2 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 M CHG 2 3 -1 6 1

4. International Nomenclature & Identifiers

4.1 IUPAC Name

3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole

4.2 InChI

InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H

4.3 InChIKey

QJBZDBLBQWFTPZ-UHFFFAOYSA-N

4.4 Canonical SMILES

C1=CC(=C(C(=C1)Cl)[N+](=O)[O-])C2=CNC=C2Cl

4.5 Isomeric SMILES

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)