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

C11H9BrINO2 — CID 134638498

IUPACethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(I)c1Br
InChIInChI=1S/C11H9BrINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(13)11(8)12/h3-4H,2,5H2,1H3
InChIKeyNRKZOVJFZGINTH-UHFFFAOYSA-N
MW394.01 g/mol
LogP3.03
Rot. Bonds3

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

ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate (PubChem CID 134638498) has the molecular formula C11H9BrINO2 and a molecular weight of 394.01 g/mol. Its IUPAC name is ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
PubChem CID134638498
Molecular FormulaC11H9BrINO2
Molecular Weight394.01 g/mol
Exact Mass392.89
IUPAC Nameethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(I)c1Br
InChIInChI=1S/C11H9BrINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(13)11(8)12/h3-4H,2,5H2,1H3
InChIKeyNRKZOVJFZGINTH-UHFFFAOYSA-N
XLogP3.03
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.01
LogP ≤ 53.03
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-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-(6-cyano-2-ethyl-3-iodophenyl)acetate
CID 134614208
ethyl 2-(2-chloro-6-cyano-3-iodophenyl)acetate
CID 134653220
ethyl 2-[2-bromo-4-cyano-3-(hydroxymethyl)phenyl]acetate
CID 134638788
ethyl 2-(3-chloro-6-cyano-2-iodophenyl)acetate
CID 134653227
ethyl 2-(2-bromo-4-cyano-3-pyridinyl)acetate
CID 171029855
ethyl 2-(2-bromo-3-cyano-6-fluorophenyl)acetate
CID 134652489
ethyl 2-(2-bromo-3-cyano-6-formylphenyl)acetate
CID 146675915
ethyl 2-(6-cyano-2,3-dihydroxyphenyl)acetate
CID 134654415
ethyl 2-[3-cyano-6-iodo-2-(trifluoromethoxy)phenyl]acetate
CID 134654199
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587
ethyl 2-[2-(aminomethyl)-6-cyano-3-methylphenyl]acetate
CID 134654938

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate?
The IUPAC name of ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate (CID 134638498) is ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate is CCOC(=O)Cc1c(C#N)ccc(I)c1Br.
What is the InChIKey of ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate?
The InChIKey is NRKZOVJFZGINTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO2/c1-2-16-10(15)5-8-7(6-14)3-4-9(13)11(8)12/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate?
ethyl 2-(2-bromo-6-cyano-3-iodophenyl)acetate has a molecular weight of 394.01 g/mol, XLogP of 3.03, 3 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-iodophenyl)acetate is sourced from PubChem (CID 134638498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).