4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline

C₁₃H₁₂N₄ — CID 116877775

About 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline

4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline (PubChem CID 116877775) has the molecular formula C₁₃H₁₂N₄ and a molecular weight of 224.27 g/mol. Its IUPAC name is 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline.

Molecular Properties

• Compound Name: 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
• PubChem CID: 116877775
• Molecular Formula: C₁₃H₁₂N₄
• Molecular Weight: 224.27 g/mol
• Exact Mass: 224.11
• IUPAC Name: 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline
• SMILES: Nc1ccc(-c2ncc(-c3cc[nH]c3)[nH]2)cc1
• InChI: InChI=1S/C13H12N4/c14-11-3-1-9(2-4-11)13-16-8-12(17-13)10-5-6-15-7-10/h1-8,15H,14H2,(H,16,17)
• InChIKey: LHERQZVCNKUDKF-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 70.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	224.27
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?

The IUPAC name of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline (CID 116877775) is 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline.

What is the SMILES notation for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?

The canonical SMILES for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline is Nc1ccc(-c2ncc(-c3cc[nH]c3)[nH]2)cc1.

What is the InChIKey of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?

The InChIKey is LHERQZVCNKUDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4/c14-11-3-1-9(2-4-11)13-16-8-12(17-13)10-5-6-15-7-10/h1-8,15H,14H2,(H,16,17).

What are the key properties of 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline?

4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline has a molecular weight of 224.27 g/mol, XLogP of 2.65, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-(1H-pyrrol-3-yl)-1H-imidazol-2-yl]aniline is sourced from PubChem (CID 116877775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 116877775 — identifiers, structure, computed properties (public domain)

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