ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate

C11H9BrINO2 — CID 134638501

IUPACethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(C#N)c(I)c1
InChIInChI=1S/C11H9BrINO2/c1-2-16-11(15)5-7-3-9(12)8(6-14)10(13)4-7/h3-4H,2,5H2,1H3
InChIKeyLBHIWMLDVVQFND-UHFFFAOYSA-N
MW394.01 g/mol
LogP3.03
Rot. Bonds3

About ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate

ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate (PubChem CID 134638501) has the molecular formula C11H9BrINO2 and a molecular weight of 394.01 g/mol. Its IUPAC name is ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
PubChem CID134638501
Molecular FormulaC11H9BrINO2
Molecular Weight394.01 g/mol
Exact Mass392.89
IUPAC Nameethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate
SMILESCCOC(=O)Cc1cc(Br)c(C#N)c(I)c1
InChIInChI=1S/C11H9BrINO2/c1-2-16-11(15)5-7-3-9(12)8(6-14)10(13)4-7/h3-4H,2,5H2,1H3
InChIKeyLBHIWMLDVVQFND-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-[4-cyano-3-(difluoromethyl)-5-iodophenyl]acetate
CID 134653725
ethyl 2-[3-(bromomethyl)-4-cyano-5-hydroxyphenyl]acetate
CID 134652863
ethyl 2-[3-(bromomethyl)-4-cyano-5-sulfanylphenyl]acetate
CID 134652883
ethyl 2-(3-bromo-2-cyano-5-methoxyphenyl)acetate
CID 134652638
ethyl 2-(4-cyano-3-hydroxy-5-sulfanylphenyl)acetate
CID 134653583
ethyl 2-(4-cyano-5-iodo-2-methylphenyl)acetate
CID 134633432
ethyl 2-(2-cyano-3-hydroxy-4-iodophenyl)acetate
CID 134655360
methyl 2-(3-bromo-4-cyano-5-fluorophenyl)acetate
CID 131402010
ethyl 2-[5-cyano-6-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134686470
ethyl 2-(3-iodo-4-methylphenyl)acetate
CID 134638159
ethyl 2-(3-bromo-4-ethylphenyl)acetate
CID 82643388
ethyl 2-(4-bromo-2-iodo-5-methylphenyl)acetate
CID 171563647

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate?
The IUPAC name of ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate (CID 134638501) is ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate.
What is the SMILES notation for ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate?
The canonical SMILES for ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate is CCOC(=O)Cc1cc(Br)c(C#N)c(I)c1.
What is the InChIKey of ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate?
The InChIKey is LBHIWMLDVVQFND-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrINO2/c1-2-16-11(15)5-7-3-9(12)8(6-14)10(13)4-7/h3-4H,2,5H2,1H3.
What are the key properties of ethyl 2-(3-bromo-4-cyano-5-iodophenyl)acetate?
ethyl 2-(3-bromo-4-cyano-5-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-(3-bromo-4-cyano-5-iodophenyl)acetate is sourced from PubChem (CID 134638501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).