ethyl 2-(2-bromoprop-2-enyl)benzoate

C12H13BrO2 — CID 24721796

IUPACethyl 2-(2-bromoprop-2-enyl)benzoate
SMILESC=C(Br)Cc1ccccc1C(=O)OCC
InChIInChI=1S/C12H13BrO2/c1-3-15-12(14)11-7-5-4-6-10(11)8-9(2)13/h4-7H,2-3,8H2,1H3
InChIKeyWNVFKFDYPUGUJC-UHFFFAOYSA-N
MW269.14 g/mol
LogP3.31
Rot. Bonds4

About ethyl 2-(2-bromoprop-2-enyl)benzoate

ethyl 2-(2-bromoprop-2-enyl)benzoate (PubChem CID 24721796) has the molecular formula C12H13BrO2 and a molecular weight of 269.14 g/mol. Its IUPAC name is ethyl 2-(2-bromoprop-2-enyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(2-bromoprop-2-enyl)benzoate
PubChem CID24721796
Molecular FormulaC12H13BrO2
Molecular Weight269.14 g/mol
Exact Mass268.01
IUPAC Nameethyl 2-(2-bromoprop-2-enyl)benzoate
SMILESC=C(Br)Cc1ccccc1C(=O)OCC
InChIInChI=1S/C12H13BrO2/c1-3-15-12(14)11-7-5-4-6-10(11)8-9(2)13/h4-7H,2-3,8H2,1H3
InChIKeyWNVFKFDYPUGUJC-UHFFFAOYSA-N
XLogP3.31
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 ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromoprop-2-enyl)benzoate?
The IUPAC name of ethyl 2-(2-bromoprop-2-enyl)benzoate (CID 24721796) is ethyl 2-(2-bromoprop-2-enyl)benzoate.
What is the SMILES notation for ethyl 2-(2-bromoprop-2-enyl)benzoate?
The canonical SMILES for ethyl 2-(2-bromoprop-2-enyl)benzoate is C=C(Br)Cc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-(2-bromoprop-2-enyl)benzoate?
The InChIKey is WNVFKFDYPUGUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO2/c1-3-15-12(14)11-7-5-4-6-10(11)8-9(2)13/h4-7H,2-3,8H2,1H3.
What are the key properties of ethyl 2-(2-bromoprop-2-enyl)benzoate?
ethyl 2-(2-bromoprop-2-enyl)benzoate has a molecular weight of 269.14 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromoprop-2-enyl)benzoate is sourced from PubChem (CID 24721796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).