methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate

C17H12BrNO2 — CID 54770772

IUPACmethyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Br)c1ccccc1C#N
InChIInChI=1S/C17H12BrNO2/c1-21-17(20)15(10-12-6-3-5-9-16(12)18)14-8-4-2-7-13(14)11-19/h2-10H,1H3/b15-10+
InChIKeyDAKBSXUIJSWPFL-XNTDXEJSSA-N
MW342.19 g/mol
LogP4.03
Rot. Bonds3

About methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate

methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate (PubChem CID 54770772) has the molecular formula C17H12BrNO2 and a molecular weight of 342.19 g/mol. Its IUPAC name is methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate
PubChem CID54770772
Molecular FormulaC17H12BrNO2
Molecular Weight342.19 g/mol
Exact Mass341.01
IUPAC Namemethyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1Br)c1ccccc1C#N
InChIInChI=1S/C17H12BrNO2/c1-21-17(20)15(10-12-6-3-5-9-16(12)18)14-8-4-2-7-13(14)11-19/h2-10H,1H3/b15-10+
InChIKeyDAKBSXUIJSWPFL-XNTDXEJSSA-N
XLogP4.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (E)-3-(2-cyanophenyl)-2-phenylprop-2-enoate
CID 102379772
dimethyl 2-[(2-bromophenyl)methylidene]propanedioate
CID 121015852
2-[1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoic acid
CID 54327972
methyl 2-[(E)-1-(2-bromo-4-nitrophenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67767018
methyl (E)-3-(2-bromo-4-methylphenyl)-2-(2-nitrophenyl)prop-2-enoate
CID 54770542
ethyl (E)-3-(2-bromophenyl)-2-(2-hydroxyphenyl)prop-2-enoate
CID 135077471
methyl 2-[1-(2-bromo-4,5-dimethoxyphenyl)-3-methoxy-3-oxoprop-1-en-2-yl]benzoate
CID 67756121
methyl (Z)-2-(bromomethyl)-3-(2-bromophenyl)prop-2-enoate
CID 46848449
methyl 2-[(Z)-2-(2-bromophenyl)ethenyl]benzoate
CID 14690852
methyl 2-bromo-6-cyanobenzoate
CID 91882284
methyl 2-(2-bromophenyl)-2-oxoacetate
CID 10890094
2-cyanobenzoyl bromide
CID 154315508

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate?
The IUPAC name of methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate (CID 54770772) is methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate.
What is the SMILES notation for methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate?
The canonical SMILES for methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate is COC(=O)/C(=C/c1ccccc1Br)c1ccccc1C#N.
What is the InChIKey of methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate?
The InChIKey is DAKBSXUIJSWPFL-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H12BrNO2/c1-21-17(20)15(10-12-6-3-5-9-16(12)18)14-8-4-2-7-13(14)11-19/h2-10H,1H3/b15-10+.
What are the key properties of methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate?
methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate has a molecular weight of 342.19 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(2-bromophenyl)-2-(2-cyanophenyl)prop-2-enoate is sourced from PubChem (CID 54770772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).