4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile

C₁₂H₁₂N₄O — CID 138390303

About 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile

4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile (PubChem CID 138390303) has the molecular formula C₁₂H₁₂N₄O and a molecular weight of 228.25 g/mol. Its IUPAC name is 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile
• PubChem CID: 138390303
• Molecular Formula: C₁₂H₁₂N₄O
• Molecular Weight: 228.25 g/mol
• Exact Mass: 228.10
• IUPAC Name: 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile
• SMILES: [H]/N=C1\NC(=O)N(CC)C1c1ccc(C#N)cc1
• InChI: InChI=1S/C12H12N4O/c1-2-16-10(11(14)15-12(16)17)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H2,14,15,17)
• InChIKey: RUENVSKXMPELIU-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 79.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	228.25
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?

The IUPAC name of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile (CID 138390303) is 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile.

What is the SMILES notation for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?

The canonical SMILES for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile is [H]/N=C1\NC(=O)N(CC)C1c1ccc(C#N)cc1.

What is the InChIKey of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?

The InChIKey is RUENVSKXMPELIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O/c1-2-16-10(11(14)15-12(16)17)9-5-3-8(7-13)4-6-9/h3-6,10H,2H2,1H3,(H2,14,15,17).

What are the key properties of 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile?

4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile has a molecular weight of 228.25 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-ethyl-5-imino-2-oxoimidazolidin-4-yl)benzonitrile is sourced from PubChem (CID 138390303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 138390303 — identifiers, structure, computed properties (public domain)

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