ethyl 2-benzyl-3-bromoprop-2-enoate

C12H13BrO2 — CID 54485927

IUPACethyl 2-benzyl-3-bromoprop-2-enoate
SMILESCCOC(=O)C(=CBr)Cc1ccccc1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyXSHGVRMDDGCPLQ-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.07
Rot. Bonds4

About ethyl 2-benzyl-3-bromoprop-2-enoate

ethyl 2-benzyl-3-bromoprop-2-enoate (PubChem CID 54485927) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is ethyl 2-benzyl-3-bromoprop-2-enoate.

Molecular Properties

Compound Nameethyl 2-benzyl-3-bromoprop-2-enoate
PubChem CID54485927
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Nameethyl 2-benzyl-3-bromoprop-2-enoate
SMILESCCOC(=O)C(=CBr)Cc1ccccc1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyXSHGVRMDDGCPLQ-UHFFFAOYSA-N
XLogP3.07
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.14
LogP ≤ 53.07
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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Related Compounds

ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl 3-phenyl-2-sulfanylidenepropanoate
CID 54295653
ethyl 2-phenylacetate
CID 7590
ethyl 2,4-dioxo-5-phenylpentanoate
CID 11085699
ethyl (Z)-3-hydroxy-2,4-diphenylbut-2-enoate
CID 134119528
azane;ethyl 2,3-dimethyl-4-phenylbut-2-enoate
CID 175226549
3-ethoxycarbonyl-5-phenylpent-2-enoic acid
CID 54034231
ethyl (E)-3-hydroxy-2-[(3-phenoxyphenyl)methyl]prop-2-enoate
CID 10732814
ethyl 2-phenylacetate;hydrate
CID 141257001
ethyl 3-benzyl-4-phenylbut-2-enoate
CID 10850364
ethyl (E)-2-[(4-chlorophenyl)methyl]-3-hydroxyprop-2-enoate
CID 10083032
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236

Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-3-bromoprop-2-enoate?
The IUPAC name of ethyl 2-benzyl-3-bromoprop-2-enoate (CID 54485927) is ethyl 2-benzyl-3-bromoprop-2-enoate.
What is the SMILES notation for ethyl 2-benzyl-3-bromoprop-2-enoate?
The canonical SMILES for ethyl 2-benzyl-3-bromoprop-2-enoate is CCOC(=O)C(=CBr)Cc1ccccc1.
What is the InChIKey of ethyl 2-benzyl-3-bromoprop-2-enoate?
The InChIKey is XSHGVRMDDGCPLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 2-benzyl-3-bromoprop-2-enoate?
ethyl 2-benzyl-3-bromoprop-2-enoate has a molecular weight of 269.14 g/mol, XLogP of 3.07, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-3-bromoprop-2-enoate is sourced from PubChem (CID 54485927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).