ethyl 2-bromo-3-phenylpropanoate

C11H13BrO2 — CID 4737529

IUPACethyl 2-bromo-3-phenylpropanoate
SMILESCCOC(=O)C(Br)Cc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyMVCUFNYFDQMSTE-UHFFFAOYSA-N
MW257.13 g/mol
LogP2.56
Rot. Bonds4

About ethyl 2-bromo-3-phenylpropanoate

ethyl 2-bromo-3-phenylpropanoate (PubChem CID 4737529) has the molecular formula C11H13BrO2 and a molecular weight of 257.13 g/mol. Its IUPAC name is ethyl 2-bromo-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 2-bromo-3-phenylpropanoate
PubChem CID4737529
Molecular FormulaC11H13BrO2
Molecular Weight257.13 g/mol
Exact Mass256.01
IUPAC Nameethyl 2-bromo-3-phenylpropanoate
SMILESCCOC(=O)C(Br)Cc1ccccc1
InChIInChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3
InChIKeyMVCUFNYFDQMSTE-UHFFFAOYSA-N
XLogP2.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.13
LogP ≤ 52.56
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 ethyl 2-bromo-3-phenylpropanoate?
The IUPAC name of ethyl 2-bromo-3-phenylpropanoate (CID 4737529) is ethyl 2-bromo-3-phenylpropanoate.
What is the SMILES notation for ethyl 2-bromo-3-phenylpropanoate?
The canonical SMILES for ethyl 2-bromo-3-phenylpropanoate is CCOC(=O)C(Br)Cc1ccccc1.
What is the InChIKey of ethyl 2-bromo-3-phenylpropanoate?
The InChIKey is MVCUFNYFDQMSTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrO2/c1-2-14-11(13)10(12)8-9-6-4-3-5-7-9/h3-7,10H,2,8H2,1H3.
What are the key properties of ethyl 2-bromo-3-phenylpropanoate?
ethyl 2-bromo-3-phenylpropanoate has a molecular weight of 257.13 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromo-3-phenylpropanoate is sourced from PubChem (CID 4737529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).