3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine

C9H12BrNO — CID 126651375

IUPAC3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine
SMILESBrC#CC1CCN(C2COC2)C1
InChIInChI=1S/C9H12BrNO/c10-3-1-8-2-4-11(5-8)9-6-12-7-9/h8-9H,2,4-7H2
InChIKeySEBXMDGKKKFTNJ-UHFFFAOYSA-N
MW230.10 g/mol
LogP1.06
Rot. Bonds1

About 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine

3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine (PubChem CID 126651375) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine.

Molecular Properties

Compound Name3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine
PubChem CID126651375
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC Name3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine
SMILESBrC#CC1CCN(C2COC2)C1
InChIInChI=1S/C9H12BrNO/c10-3-1-8-2-4-11(5-8)9-6-12-7-9/h8-9H,2,4-7H2
InChIKeySEBXMDGKKKFTNJ-UHFFFAOYSA-N
XLogP1.06
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 51.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine?
The IUPAC name of 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine (CID 126651375) is 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine.
What is the SMILES notation for 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine?
The canonical SMILES for 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine is BrC#CC1CCN(C2COC2)C1.
What is the InChIKey of 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine?
The InChIKey is SEBXMDGKKKFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c10-3-1-8-2-4-11(5-8)9-6-12-7-9/h8-9H,2,4-7H2.
What are the key properties of 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine?
3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine has a molecular weight of 230.10 g/mol, XLogP of 1.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethynyl)-1-(oxetan-3-yl)pyrrolidine is sourced from PubChem (CID 126651375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).