Ethinamate

C₉H₁₃NO₂ — CID 3284

About Ethinamate

Ethinamate (PubChem CID 3284) has the molecular formula C₉H₁₃NO₂ and a molecular weight of 167.21 g/mol. Its IUPAC name is (1-ethynylcyclohexyl) carbamate.

Molecular Properties

• Compound Name: Ethinamate
• PubChem CID: 3284
• Molecular Formula: C₉H₁₃NO₂
• Molecular Weight: 167.21 g/mol
• Exact Mass: 167.09
• IUPAC Name: (1-ethynylcyclohexyl) carbamate
• SMILES: C#CC1(OC(N)=O)CCCCC1
• InChI: InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11)
• InChIKey: GXRZIMHKGDIBEW-UHFFFAOYSA-N
• XLogP: 1.42
• TPSA: 52.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 12
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	167.21
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Ethinamate?

The IUPAC name of Ethinamate (CID 3284) is (1-ethynylcyclohexyl) carbamate.

What is the SMILES notation for Ethinamate?

The canonical SMILES for Ethinamate is C#CC1(OC(N)=O)CCCCC1.

What is the InChIKey of Ethinamate?

The InChIKey is GXRZIMHKGDIBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-2-9(12-8(10)11)6-4-3-5-7-9/h1H,3-7H2,(H2,10,11).

What are the key properties of Ethinamate?

Ethinamate has a molecular weight of 167.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethinamate is sourced from PubChem (CID 3284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 3284 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 1081 — approved-drug record (CC BY-SA 4.0)

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