1-(2-bromophenyl)ethyl 2-methylprop-2-enoate

C12H13BrO2 — CID 140663803

IUPAC1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C12H13BrO2/c1-8(2)12(14)15-9(3)10-6-4-5-7-11(10)13/h4-7,9H,1H2,2-3H3
InChIKeyQJOVWBSCDJIQGM-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.63
Rot. Bonds3

About 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate

1-(2-bromophenyl)ethyl 2-methylprop-2-enoate (PubChem CID 140663803) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
PubChem CID140663803
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Name1-(2-bromophenyl)ethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(C)c1ccccc1Br
InChIInChI=1S/C12H13BrO2/c1-8(2)12(14)15-9(3)10-6-4-5-7-11(10)13/h4-7,9H,1H2,2-3H3
InChIKeyQJOVWBSCDJIQGM-UHFFFAOYSA-N
XLogP3.63
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 ≤ 53.63
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

1-Phenylethyl propionate
CID 8432
1-Phenylethyl Acetate
CID 62341
Benzyl methacrylate
CID 17236
Methyl 2-bromobenzoate
CID 11894
1-Phenylpropyl acetate
CID 101134
Ethyl 3-bromobenzoate
CID 90488
Benzenemethanol, alpha-ethenyl-, 1-acetate
CID 111277
Benzyl 2-bromopropanoate
CID 298874
Ethyl 3-(2-bromophenyl)-2-cyano-2-propenoate
CID 5388520
Ethyl 2-bromobenzoate
CID 80186
Benzoic acid, 2-bromo-5-fluoro-, ethyl ester
CID 15037299
Ethyl 4-bromobenzoate
CID 22043

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate?
The IUPAC name of 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate (CID 140663803) is 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(C)c1ccccc1Br.
What is the InChIKey of 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate?
The InChIKey is QJOVWBSCDJIQGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-8(2)12(14)15-9(3)10-6-4-5-7-11(10)13/h4-7,9H,1H2,2-3H3.
What are the key properties of 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate?
1-(2-bromophenyl)ethyl 2-methylprop-2-enoate has a molecular weight of 269.14 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromophenyl)ethyl 2-methylprop-2-enoate is sourced from PubChem (CID 140663803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).