benzyl 2-bromo-4-chlorobutanoate

C11H12BrClO2 — CID 11369821

IUPACbenzyl 2-bromo-4-chlorobutanoate
SMILESO=C(OCc1ccccc1)C(Br)CCCl
InChIInChI=1S/C11H12BrClO2/c12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJPKKKLZMTTXOCQ-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.12
Rot. Bonds5

About benzyl 2-bromo-4-chlorobutanoate

benzyl 2-bromo-4-chlorobutanoate (PubChem CID 11369821) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is benzyl 2-bromo-4-chlorobutanoate.

Molecular Properties

Compound Namebenzyl 2-bromo-4-chlorobutanoate
PubChem CID11369821
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Namebenzyl 2-bromo-4-chlorobutanoate
SMILESO=C(OCc1ccccc1)C(Br)CCCl
InChIInChI=1S/C11H12BrClO2/c12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyJPKKKLZMTTXOCQ-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzyl 2-bromo-4-chlorobutanoate?
The IUPAC name of benzyl 2-bromo-4-chlorobutanoate (CID 11369821) is benzyl 2-bromo-4-chlorobutanoate.
What is the SMILES notation for benzyl 2-bromo-4-chlorobutanoate?
The canonical SMILES for benzyl 2-bromo-4-chlorobutanoate is O=C(OCc1ccccc1)C(Br)CCCl.
What is the InChIKey of benzyl 2-bromo-4-chlorobutanoate?
The InChIKey is JPKKKLZMTTXOCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c12-10(6-7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 2-bromo-4-chlorobutanoate?
benzyl 2-bromo-4-chlorobutanoate has a molecular weight of 291.57 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-bromo-4-chlorobutanoate is sourced from PubChem (CID 11369821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).