ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate

C11H9ClINO2 — CID 134653227

IUPACethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(Cl)c1I
InChIInChI=1S/C11H9ClINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(12)11(8)13/h3-4H,2,5H2,1H3
InChIKeyVMRRWZSCHVYRHR-UHFFFAOYSA-N
MW349.56 g/mol
LogP2.92
Rot. Bonds3

About ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate

ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate (PubChem CID 134653227) has the molecular formula C11H9ClINO2 and a molecular weight of 349.56 g/mol. Its IUPAC name is ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
PubChem CID134653227
Molecular FormulaC11H9ClINO2
Molecular Weight349.56 g/mol
Exact Mass348.94
IUPAC Nameethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(Cl)c1I
InChIInChI=1S/C11H9ClINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(12)11(8)13/h3-4H,2,5H2,1H3
InChIKeyVMRRWZSCHVYRHR-UHFFFAOYSA-N
XLogP2.92
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.56
LogP ≤ 52.92
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-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
CID 134638498
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938
ethyl 2-(2-chloro-6-cyano-4-hydroxyphenyl)acetate
CID 134653188
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-(4-cyano-3-iodo-2-methoxyphenyl)acetate
CID 134655657
ethyl 2-[3-cyano-2-(hydroxymethyl)-6-methylphenyl]acetate
CID 134614695
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-(2-cyano-6-ethyl-4-iodophenyl)acetate
CID 134614895
ethyl 2-[2-(aminomethyl)-4-cyano-3-ethylphenyl]acetate
CID 134652210

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate?
The IUPAC name of ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate (CID 134653227) is ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(Cl)c1I.
What is the InChIKey of ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate?
The InChIKey is VMRRWZSCHVYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(12)11(8)13/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate?
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate has a molecular weight of 349.56 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate is sourced from PubChem (CID 134653227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).