1-(5-isocyano-2-pyridinyl)piperazine

C₁₀H₁₂N₄ — CID 155632854

About 1-(5-isocyano-2-pyridinyl)piperazine

1-(5-isocyano-2-pyridinyl)piperazine (PubChem CID 155632854) has the molecular formula C₁₀H₁₂N₄ and a molecular weight of 188.23 g/mol. Its IUPAC name is 1-(5-isocyano-2-pyridinyl)piperazine.

Molecular Properties

• Compound Name: 1-(5-isocyano-2-pyridinyl)piperazine
• PubChem CID: 155632854
• Molecular Formula: C₁₀H₁₂N₄
• Molecular Weight: 188.23 g/mol
• Exact Mass: 188.11
• IUPAC Name: 1-(5-isocyano-2-pyridinyl)piperazine
• SMILES: [C-]#[N+]c1ccc(N2CCNCC2)nc1
• InChI: InChI=1S/C10H12N4/c1-11-9-2-3-10(13-8-9)14-6-4-12-5-7-14/h2-3,8,12H,4-7H2
• InChIKey: OHXFYPPXTCQZEJ-UHFFFAOYSA-N
• XLogP: 1.04
• TPSA: 32.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	188.23
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5-isocyano-2-pyridinyl)piperazine?

The IUPAC name of 1-(5-isocyano-2-pyridinyl)piperazine (CID 155632854) is 1-(5-isocyano-2-pyridinyl)piperazine.

What is the SMILES notation for 1-(5-isocyano-2-pyridinyl)piperazine?

The canonical SMILES for 1-(5-isocyano-2-pyridinyl)piperazine is [C-]#[N+]c1ccc(N2CCNCC2)nc1.

What is the InChIKey of 1-(5-isocyano-2-pyridinyl)piperazine?

The InChIKey is OHXFYPPXTCQZEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4/c1-11-9-2-3-10(13-8-9)14-6-4-12-5-7-14/h2-3,8,12H,4-7H2.

What are the key properties of 1-(5-isocyano-2-pyridinyl)piperazine?

1-(5-isocyano-2-pyridinyl)piperazine has a molecular weight of 188.23 g/mol, XLogP of 1.04, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-isocyano-2-pyridinyl)piperazine is sourced from PubChem (CID 155632854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155632854 — identifiers, structure, computed properties (public domain)

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