ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate

C12H13BrO2 — CID 11369236

IUPACethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
SMILESCCOC(=O)/C(CBr)=[13CH]/c1ccccc1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+/i8+1
InChIKeyTYYPPLJVUAGWAQ-TVZOLSAYSA-N
MW270.13 g/mol
LogP3.03
Rot. Bonds4

About ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate

ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate (PubChem CID 11369236) has the molecular formula C12H13BrO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
PubChem CID11369236
Molecular FormulaC12H13BrO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Nameethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
SMILESCCOC(=O)/C(CBr)=[13CH]/c1ccccc1
InChIInChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+/i8+1
InChIKeyTYYPPLJVUAGWAQ-TVZOLSAYSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-(bromomethyl)-3-(3-chlorophenyl)prop-2-enoate
CID 14812496
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
ethyl 2-benzylidenedecanoate
CID 70212022
triethyl (E)-4-phenylbut-3-ene-1,1,3-tricarboxylate
CID 12021311
1-O-ethyl 5-O-methyl (2E)-2-benzylidenepentanedioate
CID 102507617
ethyl (2Z)-2-benzylidene-4-methyl-5-oxohexanoate
CID 177498774
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
diethyl 2-acetyl-4-benzylidenepentanedioate
CID 71411268
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
ethyl (E)-2-benzyl-3-(4-methylphenyl)prop-2-enoate
CID 15851794
ethyl (E)-2-[[benzyl(methyl)amino]methyl]-3-phenylprop-2-enoate
CID 23652081
ethyl (E)-2-[(2,2-dimethylpropanoylamino)oxymethyl]-3-phenylprop-2-enoate
CID 102149572

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate (CID 11369236) is ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate is CCOC(=O)/C(CBr)=[13CH]/c1ccccc1.
What is the InChIKey of ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate?
The InChIKey is TYYPPLJVUAGWAQ-TVZOLSAYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-2-15-12(14)11(9-13)8-10-6-4-3-5-7-10/h3-8H,2,9H2,1H3/b11-8+/i8+1.
What are the key properties of ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate?
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate has a molecular weight of 270.13 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate is sourced from PubChem (CID 11369236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).