ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate

C13H14BrNO2 — CID 134652473

IUPACethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(CC)c1Br
InChIInChI=1S/C13H14BrNO2/c1-3-9-5-6-10(8-15)11(13(9)14)7-12(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyMSEUEJITTYWYJM-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate

ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate (PubChem CID 134652473) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
PubChem CID134652473
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(CC)c1Br
InChIInChI=1S/C13H14BrNO2/c1-3-9-5-6-10(8-15)11(13(9)14)7-12(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyMSEUEJITTYWYJM-UHFFFAOYSA-N
XLogP2.99
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-[3-bromo-2-(chloromethyl)-4-cyanophenyl]acetate
CID 134652438
ethyl 2-(6-cyano-2-ethyl-3-sulfanylphenyl)acetate
CID 134614206
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(2-bromo-4-cyano-3-pyridinyl)acetate
CID 171029855
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate (CID 134652473) is ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(CC)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate?
The InChIKey is MSEUEJITTYWYJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-9-5-6-10(8-15)11(13(9)14)7-12(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate?
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate has a molecular weight of 296.16 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate is sourced from PubChem (CID 134652473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).