(NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine

C₁₂H₁₂N₄O — CID 162753346

About (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine

(NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine (PubChem CID 162753346) has the molecular formula C₁₂H₁₂N₄O and a molecular weight of 228.26 g/mol. Its IUPAC name is (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine.

Molecular Properties

• Compound Name: (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine
• PubChem CID: 162753346
• Molecular Formula: C₁₂H₁₂N₄O
• Molecular Weight: 228.26 g/mol
• Exact Mass: 228.10
• IUPAC Name: (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine
• SMILES: O/N=C/c1cnc(CCc2cccnc2)cn1
• InChI: InChI=1S/C12H12N4O/c17-16-9-12-8-14-11(7-15-12)4-3-10-2-1-5-13-6-10/h1-2,5-9,17H,3-4H2/b16-9+
• InChIKey: BTHCEYSUNOBVLM-CXUHLZMHSA-N
• XLogP: 1.46
• TPSA: 71.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.26
LogP ≤ 5	1.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine?

The IUPAC name of (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine (CID 162753346) is (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine.

What is the SMILES notation for (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine?

The canonical SMILES for (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine is O/N=C/c1cnc(CCc2cccnc2)cn1.

What is the InChIKey of (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine?

The InChIKey is BTHCEYSUNOBVLM-CXUHLZMHSA-N. The full InChI is InChI=1S/C12H12N4O/c17-16-9-12-8-14-11(7-15-12)4-3-10-2-1-5-13-6-10/h1-2,5-9,17H,3-4H2/b16-9+.

What are the key properties of (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine?

(NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine has a molecular weight of 228.26 g/mol, XLogP of 1.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (NE)-N-[[5-(2-pyridin-3-ylethyl)pyrazin-2-yl]methylidene]hydroxylamine is sourced from PubChem (CID 162753346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 162753346 — identifiers, structure, computed properties (public domain)

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