ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate

C13H14INO2 — CID 134614895

IUPACethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc(I)cc1CC
InChIInChI=1S/C13H14INO2/c1-3-9-5-11(14)6-10(8-15)12(9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyYMUKNEPYZCVOEH-UHFFFAOYSA-N
MW343.16 g/mol
LogP2.83
Rot. Bonds4

About ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate

ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate (PubChem CID 134614895) has the molecular formula C13H14INO2 and a molecular weight of 343.16 g/mol. Its IUPAC name is ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
PubChem CID134614895
Molecular FormulaC13H14INO2
Molecular Weight343.16 g/mol
Exact Mass343.01
IUPAC Nameethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)cc(I)cc1CC
InChIInChI=1S/C13H14INO2/c1-3-9-5-11(14)6-10(8-15)12(9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3
InChIKeyYMUKNEPYZCVOEH-UHFFFAOYSA-N
XLogP2.83
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.16
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-cyano-4-ethyl-6-(hydroxymethyl)phenyl]acetate
CID 134615004
ethyl 2-[3-cyano-5-ethyl-4-(hydroxymethyl)phenyl]acetate
CID 134614616
ethyl 2-[4-(aminomethyl)-3-cyano-5-ethylphenyl]acetate
CID 134652047
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(2-cyano-4-ethyl-6-fluorophenyl)acetate
CID 134654764
ethyl 2-(2-cyano-6-fluoro-4-methylphenyl)acetate
CID 134632248
ethyl 2-[2-(bromomethyl)-4-chloro-6-cyanophenyl]acetate
CID 134652770
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-[2-(bromomethyl)-6-cyano-4-methoxyphenyl]acetate
CID 134652910
ethyl 2-[2-cyano-4-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134655251

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate?
The IUPAC name of ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate (CID 134614895) is ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate is CCOC(=O)Cc1c(C#N)cc(I)cc1CC.
What is the InChIKey of ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate?
The InChIKey is YMUKNEPYZCVOEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO2/c1-3-9-5-11(14)6-10(8-15)12(9)7-13(16)17-4-2/h5-6H,3-4,7H2,1-2H3.
What are the key properties of ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate?
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate has a molecular weight of 343.16 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate is sourced from PubChem (CID 134614895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).