Acecarbromal

C₉H₁₅BrN₂O₃ — CID 6489

About Acecarbromal

Acecarbromal (PubChem CID 6489) has the molecular formula C₉H₁₅BrN₂O₃ and a molecular weight of 279.13 g/mol. Its IUPAC name is N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide.

Molecular Properties

• Compound Name: Acecarbromal
• PubChem CID: 6489
• Molecular Formula: C₉H₁₅BrN₂O₃
• Molecular Weight: 279.13 g/mol
• Exact Mass: 278.03
• IUPAC Name: N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide
• SMILES: CCC(Br)(CC)C(=O)NC(=O)NC(C)=O
• InChI: InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15)
• InChIKey: SAZUGELZHZOXHB-UHFFFAOYSA-N
• XLogP: 1.31
• TPSA: 75.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 15
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	279.13
LogP ≤ 5	1.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Acecarbromal?

The IUPAC name of Acecarbromal (CID 6489) is N-(acetylcarbamoyl)-2-bromo-2-ethylbutanamide.

What is the SMILES notation for Acecarbromal?

The canonical SMILES for Acecarbromal is CCC(Br)(CC)C(=O)NC(=O)NC(C)=O.

What is the InChIKey of Acecarbromal?

The InChIKey is SAZUGELZHZOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2O3/c1-4-9(10,5-2)7(14)12-8(15)11-6(3)13/h4-5H2,1-3H3,(H2,11,12,13,14,15).

What are the key properties of Acecarbromal?

Acecarbromal has a molecular weight of 279.13 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Acecarbromal is sourced from PubChem (CID 6489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 6489 — identifiers, structure, computed properties (public domain)
• DrugCentral drug card 42 — approved-drug record (CC BY-SA 4.0)

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