ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate

C11H8BrClO2 — CID 67099338

IUPACethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C11H8BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2H2,1H3
InChIKeyGPEQCGFVWVUWCG-UHFFFAOYSA-N
MW287.54 g/mol
LogP3.02
Rot. Bonds1

About ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate

ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate (PubChem CID 67099338) has the molecular formula C11H8BrClO2 and a molecular weight of 287.54 g/mol. Its IUPAC name is ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
PubChem CID67099338
Molecular FormulaC11H8BrClO2
Molecular Weight287.54 g/mol
Exact Mass285.94
IUPAC Nameethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cc(Cl)ccc1Br
InChIInChI=1S/C11H8BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2H2,1H3
InChIKeyGPEQCGFVWVUWCG-UHFFFAOYSA-N
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.54
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate (CID 67099338) is ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate is CCOC(=O)C#Cc1cc(Cl)ccc1Br.
What is the InChIKey of ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate?
The InChIKey is GPEQCGFVWVUWCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO2/c1-2-15-11(14)6-3-8-7-9(13)4-5-10(8)12/h4-5,7H,2H2,1H3.
What are the key properties of ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate?
ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate has a molecular weight of 287.54 g/mol, XLogP of 3.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-bromo-5-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 67099338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).