methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate

C11H11BrO2 — CID 16664756

IUPACmethyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7H,1-2H3/b8-7+
InChIKeyYOSIGAXINDLBBI-BQYQJAHWSA-N
MW255.11 g/mol
LogP3.03
Rot. Bonds2

About methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate

methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate (PubChem CID 16664756) has the molecular formula C11H11BrO2 and a molecular weight of 255.11 g/mol. Its IUPAC name is methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
PubChem CID16664756
Molecular FormulaC11H11BrO2
Molecular Weight255.11 g/mol
Exact Mass253.99
IUPAC Namemethyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
SMILESCOC(=O)/C(C)=C/c1ccc(Br)cc1
InChIInChI=1S/C11H11BrO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7H,1-2H3/b8-7+
InChIKeyYOSIGAXINDLBBI-BQYQJAHWSA-N
XLogP3.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
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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Related Compounds

methyl 2-methyl-3-(4-methylphenyl)prop-2-enoate
CID 71350081
methyl (2E)-2-[(4-bromophenyl)methylidene]-4-oxopentanoate
CID 16664755
methyl (E)-3-(4-cyanophenyl)-2-methylprop-2-enoate
CID 101164622
methyl (E)-2-(acetyloxymethyl)-3-(4-bromophenyl)prop-2-enoate
CID 42611572
methyl (E)-3-(4-dimethylphosphoryloxyphenyl)-2-methylprop-2-enoate
CID 118603699
methyl (E)-3-(4-bromophenyl)-2-phenylprop-2-enoate
CID 102281008
benzyl 3-(4-bromophenyl)-2-methylprop-2-enoate
CID 174954080
N-[1-(4-bromophenyl)prop-1-en-2-yl]acetamide
CID 151346913
(Z)-3-bromo-4-(4-bromophenyl)but-3-en-2-one
CID 132550401
methyl (2E)-2-[(4-bromophenyl)methylidene]-3-oxoheptanoate
CID 19926846
methyl (E)-3-(5-ethenyl-2-hydroxyphenyl)-2-methylprop-2-enoate
CID 139609247
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185

Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate?
The IUPAC name of methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate (CID 16664756) is methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate.
What is the SMILES notation for methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate?
The canonical SMILES for methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate is COC(=O)/C(C)=C/c1ccc(Br)cc1.
What is the InChIKey of methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate?
The InChIKey is YOSIGAXINDLBBI-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H11BrO2/c1-8(11(13)14-2)7-9-3-5-10(12)6-4-9/h3-7H,1-2H3/b8-7+.
What are the key properties of methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate?
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate has a molecular weight of 255.11 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 16664756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).