ethyl (E)-3-(4-bromophenyl)but-2-enoate

C12H13BrO2 — CID 15933615

IUPACethyl (E)-3-(4-bromophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3/b9-8+
InChIKeyMNEZJQDQBGXBGJ-CMDGGOBGSA-N
MW269.14 g/mol
LogP3.42
Rot. Bonds3

About ethyl (E)-3-(4-bromophenyl)but-2-enoate

ethyl (E)-3-(4-bromophenyl)but-2-enoate (PubChem CID 15933615) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is ethyl (E)-3-(4-bromophenyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(4-bromophenyl)but-2-enoate
PubChem CID15933615
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Nameethyl (E)-3-(4-bromophenyl)but-2-enoate
SMILESCCOC(=O)/C=C(\C)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3/b9-8+
InChIKeyMNEZJQDQBGXBGJ-CMDGGOBGSA-N
XLogP3.42
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.42
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-(4-bromophenyl)but-2-enoate?
The IUPAC name of ethyl (E)-3-(4-bromophenyl)but-2-enoate (CID 15933615) is ethyl (E)-3-(4-bromophenyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-3-(4-bromophenyl)but-2-enoate?
The canonical SMILES for ethyl (E)-3-(4-bromophenyl)but-2-enoate is CCOC(=O)/C=C(\C)c1ccc(Br)cc1.
What is the InChIKey of ethyl (E)-3-(4-bromophenyl)but-2-enoate?
The InChIKey is MNEZJQDQBGXBGJ-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-15-12(14)8-9(2)10-4-6-11(13)7-5-10/h4-8H,3H2,1-2H3/b9-8+.
What are the key properties of ethyl (E)-3-(4-bromophenyl)but-2-enoate?
ethyl (E)-3-(4-bromophenyl)but-2-enoate has a molecular weight of 269.14 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(4-bromophenyl)but-2-enoate is sourced from PubChem (CID 15933615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).