1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine

C₉H₁₆BrN — CID 131201382

About 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine

1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine (PubChem CID 131201382) has the molecular formula C₉H₁₆BrN and a molecular weight of 218.14 g/mol. Its IUPAC name is 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine.

Molecular Properties

• Compound Name: 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine
• PubChem CID: 131201382
• Molecular Formula: C₉H₁₆BrN
• Molecular Weight: 218.14 g/mol
• Exact Mass: 217.05
• IUPAC Name: 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine
• SMILES: C=C(CBr)CN1CCC(C)C1
• InChI: InChI=1S/C9H16BrN/c1-8-3-4-11(6-8)7-9(2)5-10/h8H,2-7H2,1H3
• InChIKey: MBXIVRGQTXMQMA-UHFFFAOYSA-N
• XLogP: 2.28
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 11
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	218.14
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine?

The IUPAC name of 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine (CID 131201382) is 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine.

What is the SMILES notation for 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine?

The canonical SMILES for 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine is C=C(CBr)CN1CCC(C)C1.

What is the InChIKey of 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine?

The InChIKey is MBXIVRGQTXMQMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN/c1-8-3-4-11(6-8)7-9(2)5-10/h8H,2-7H2,1H3.

What are the key properties of 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine?

1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine has a molecular weight of 218.14 g/mol, XLogP of 2.28, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(bromomethyl)prop-2-enyl]-3-methylpyrrolidine is sourced from PubChem (CID 131201382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 131201382 — identifiers, structure, computed properties (public domain)

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