4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C₁₂H₉Cl₂N₃O₂ — CID 135894650

About 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135894650) has the molecular formula C₁₂H₉Cl₂N₃O₂ and a molecular weight of 298.13 g/mol. Its IUPAC name is 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
• PubChem CID: 135894650
• Molecular Formula: C₁₂H₉Cl₂N₃O₂
• Molecular Weight: 298.13 g/mol
• Exact Mass: 297.01
• IUPAC Name: 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
• SMILES: O=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1
• InChI: InChI=1S/C12H9Cl2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+
• InChIKey: PUTZEXFXMIFNNB-GIDUJCDVSA-N
• XLogP: 2.79
• TPSA: 77.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	298.13
LogP ≤ 5	2.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135894650) is 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is O=C(N/N=C/c1ccccc1O)c1cc(Cl)c(Cl)[nH]1.

What is the InChIKey of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?

The InChIKey is PUTZEXFXMIFNNB-GIDUJCDVSA-N. The full InChI is InChI=1S/C12H9Cl2N3O2/c13-8-5-9(16-11(8)14)12(19)17-15-6-7-3-1-2-4-10(7)18/h1-6,16,18H,(H,17,19)/b15-6+.

What are the key properties of 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?

4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 298.13 g/mol, XLogP of 2.79, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5-dichloro-N-[(E)-(2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135894650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135894650 — identifiers, structure, computed properties (public domain)

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