1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine

C11H13BrClN — CID 43365127

IUPAC1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
SMILESClCc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C11H13BrClN/c12-10-4-3-9(8-13)11(7-10)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
InChIKeyYGYBMCKOHPIHNF-UHFFFAOYSA-N
MW274.59 g/mol
LogP3.79
Rot. Bonds2

About 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine

1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine (PubChem CID 43365127) has the molecular formula C11H13BrClN and a molecular weight of 274.59 g/mol. Its IUPAC name is 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
PubChem CID43365127
Molecular FormulaC11H13BrClN
Molecular Weight274.59 g/mol
Exact Mass272.99
IUPAC Name1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine
SMILESClCc1ccc(Br)cc1N1CCCC1
InChIInChI=1S/C11H13BrClN/c12-10-4-3-9(8-13)11(7-10)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2
InChIKeyYGYBMCKOHPIHNF-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.59
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine?
The IUPAC name of 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine (CID 43365127) is 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine is ClCc1ccc(Br)cc1N1CCCC1.
What is the InChIKey of 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine?
The InChIKey is YGYBMCKOHPIHNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClN/c12-10-4-3-9(8-13)11(7-10)14-5-1-2-6-14/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine?
1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine has a molecular weight of 274.59 g/mol, XLogP of 3.79, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-2-(chloromethyl)phenyl]pyrrolidine is sourced from PubChem (CID 43365127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).