3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine

C9H16BrNO — CID 114796022

IUPAC3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine
SMILESC=C(Br)COCCC1CCNC1
InChIInChI=1S/C9H16BrNO/c1-8(10)7-12-5-3-9-2-4-11-6-9/h9,11H,1-7H2
InChIKeyVWIUPASXNVBHLK-UHFFFAOYSA-N
MW234.14 g/mol
LogP1.91
Rot. Bonds5

About 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine

3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine (PubChem CID 114796022) has the molecular formula C9H16BrNO and a molecular weight of 234.14 g/mol. Its IUPAC name is 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine
PubChem CID114796022
Molecular FormulaC9H16BrNO
Molecular Weight234.14 g/mol
Exact Mass233.04
IUPAC Name3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine
SMILESC=C(Br)COCCC1CCNC1
InChIInChI=1S/C9H16BrNO/c1-8(10)7-12-5-3-9-2-4-11-6-9/h9,11H,1-7H2
InChIKeyVWIUPASXNVBHLK-UHFFFAOYSA-N
XLogP1.91
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.14
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine?
The IUPAC name of 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine (CID 114796022) is 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine.
What is the SMILES notation for 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine?
The canonical SMILES for 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine is C=C(Br)COCCC1CCNC1.
What is the InChIKey of 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine?
The InChIKey is VWIUPASXNVBHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrNO/c1-8(10)7-12-5-3-9-2-4-11-6-9/h9,11H,1-7H2.
What are the key properties of 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine?
3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine has a molecular weight of 234.14 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-bromoprop-2-enoxy)ethyl]pyrrolidine is sourced from PubChem (CID 114796022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).