ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate

C13H14BrNO2 — CID 134652496

IUPACethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(CC)cc1C#N
InChIInChI=1S/C13H14BrNO2/c1-3-9-5-11(8-15)10(6-12(9)14)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyCEJJQDOLMBDQCS-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.99
Rot. Bonds4

About ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate

ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate (PubChem CID 134652496) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
PubChem CID134652496
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Nameethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(CC)cc1C#N
InChIInChI=1S/C13H14BrNO2/c1-3-9-5-11(8-15)10(6-12(9)14)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyCEJJQDOLMBDQCS-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

Analyze ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-(2-bromo-4-cyano-5-ethylphenyl)acetate
CID 134652472
ethyl 2-(5-bromo-4-cyano-2-methylphenyl)acetate
CID 134652671
ethyl 2-[2-bromo-4-cyano-5-(hydroxymethyl)phenyl]acetate
CID 134638878
ethyl 2-(5-cyano-4-ethyl-2-methylphenyl)acetate
CID 134614240
ethyl 2-[4-bromo-2-(chloromethyl)-5-cyanophenyl]acetate
CID 134652439
ethyl 2-(2-cyano-4-ethyl-5-methoxyphenyl)acetate
CID 134615010
ethyl 2-(2-cyano-5-hydroxy-4-methylphenyl)acetate
CID 134632229
ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl 2-[4-(aminomethyl)-2-cyano-5-methylphenyl]acetate
CID 134652320
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[4-(bromomethyl)-5-cyano-2-hydroxyphenyl]acetate
CID 134652867

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate?
The IUPAC name of ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate (CID 134652496) is ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate.
What is the SMILES notation for ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate?
The canonical SMILES for ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate is CCOC(=O)Cc1cc(Br)c(CC)cc1C#N.
What is the InChIKey of ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate?
The InChIKey is CEJJQDOLMBDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c1-3-9-5-11(8-15)10(6-12(9)14)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(5-bromo-2-cyano-4-ethylphenyl)acetate?
ethyl 2-(5-bromo-2-cyano-4-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-(5-bromo-2-cyano-4-ethylphenyl)acetate is sourced from PubChem (CID 134652496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).