ethyl (E)-3-(2-bromophenyl)prop-2-enoate

C11H11BrO2 — CID 5388520

IUPACethyl (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C11H11BrO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3/b8-7+
InChIKeyOVVAHDSHDPZGMY-BQYQJAHWSA-N
MW255.11 g/mol
LogP3.03
Rot. Bonds3

About ethyl (E)-3-(2-bromophenyl)prop-2-enoate

ethyl (E)-3-(2-bromophenyl)prop-2-enoate (PubChem CID 5388520) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is ethyl (E)-3-(2-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(2-bromophenyl)prop-2-enoate
PubChem CID5388520
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Nameethyl (E)-3-(2-bromophenyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1ccccc1Br
InChIInChI=1S/C11H11BrO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3/b8-7+
InChIKeyOVVAHDSHDPZGMY-BQYQJAHWSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.11
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(2-bromophenyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(2-bromophenyl)prop-2-enoate (CID 5388520) is ethyl (E)-3-(2-bromophenyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(2-bromophenyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(2-bromophenyl)prop-2-enoate is CCOC(=O)/C=C/c1ccccc1Br.
What is the InChIKey of ethyl (E)-3-(2-bromophenyl)prop-2-enoate?
The InChIKey is OVVAHDSHDPZGMY-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-2-14-11(13)8-7-9-5-3-4-6-10(9)12/h3-8H,2H2,1H3/b8-7+.
What are the key properties of ethyl (E)-3-(2-bromophenyl)prop-2-enoate?
ethyl (E)-3-(2-bromophenyl)prop-2-enoate has a molecular weight of 255.11 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(2-bromophenyl)prop-2-enoate is sourced from PubChem (CID 5388520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).