Pyrrolnitrin

C₁₀H₆Cl₂N₂O₂ — CID 13916

About Pyrrolnitrin

Pyrrolnitrin (PubChem CID 13916) has the molecular formula C₁₀H₆Cl₂N₂O₂ and a molecular weight of 257.08 g/mol. Its IUPAC name is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole.

Molecular Properties

• Compound Name: Pyrrolnitrin
• PubChem CID: 13916
• Molecular Formula: C₁₀H₆Cl₂N₂O₂
• Molecular Weight: 257.08 g/mol
• Exact Mass: 255.98
• IUPAC Name: 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole
• SMILES: O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl
• 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
• InChIKey: QJBZDBLBQWFTPZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 58.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 16
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	257.08
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Pyrrolnitrin?

The IUPAC name of Pyrrolnitrin (CID 13916) is 3-chloro-4-(3-chloro-2-nitrophenyl)-1H-pyrrole.

What is the SMILES notation for Pyrrolnitrin?

The canonical SMILES for Pyrrolnitrin is O=[N+]([O-])c1c(Cl)cccc1-c1c[nH]cc1Cl.

What is the InChIKey of Pyrrolnitrin?

The InChIKey is QJBZDBLBQWFTPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2O2/c11-8-3-1-2-6(10(8)14(15)16)7-4-13-5-9(7)12/h1-5,13H.

What are the key properties of Pyrrolnitrin?

Pyrrolnitrin has a molecular weight of 257.08 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Pyrrolnitrin is sourced from PubChem (CID 13916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 13916 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 3513 — approved-drug record (CC BY-SA 4.0)

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