methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate

C10H7BrINO2 — CID 134634152

IUPACmethyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
SMILESCOC(=O)Cc1ccc(I)c(C#N)c1Br
InChIInChI=1S/C10H7BrINO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3
InChIKeyUXTVFLLOLMWEBZ-UHFFFAOYSA-N
MW379.98 g/mol
LogP2.64
Rot. Bonds2

About methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate

methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate (PubChem CID 134634152) has the molecular formula C10H7BrINO2 and a molecular weight of 379.98 g/mol. Its IUPAC name is methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
PubChem CID134634152
Molecular FormulaC10H7BrINO2
Molecular Weight379.98 g/mol
Exact Mass378.87
IUPAC Namemethyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate
SMILESCOC(=O)Cc1ccc(I)c(C#N)c1Br
InChIInChI=1S/C10H7BrINO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3
InChIKeyUXTVFLLOLMWEBZ-UHFFFAOYSA-N
XLogP2.64
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.98
LogP ≤ 52.64
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

methyl 2-(2-bromo-3-cyano-4-ethylphenyl)acetate
CID 134614121
methyl 2-[2-bromo-4-(bromomethyl)-3-cyanophenyl]acetate
CID 131272423
methyl 2-(3-bromo-2-cyano-4-ethylphenyl)acetate
CID 134613828
methyl 2-[2-bromo-3-cyano-4-(trifluoromethylsulfanyl)phenyl]acetate
CID 134634151
methyl 2-[3-(aminomethyl)-2-bromo-4-cyanophenyl]acetate
CID 134658068
methyl 2-(3-bromo-2-chloro-4-iodophenyl)acetate
CID 171027522
methyl 2-(2-bromo-3-iodo-4-methylphenyl)acetate
CID 171026161
methyl 2-(2-bromo-3-cyano-4-pyridinyl)acetate
CID 131030120
methyl 2-(4-bromo-2-cyano-3-nitrophenyl)acetate
CID 134635217
methyl 2-(3-bromo-4-cyano-2-nitrophenyl)acetate
CID 134634924
methyl 2-(4-bromo-2-iodophenyl)acetate
CID 86241402
3-acetyl-2-bromo-6-iodobenzonitrile
CID 171004861

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate?
The IUPAC name of methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate (CID 134634152) is methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate.
What is the SMILES notation for methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate?
The canonical SMILES for methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate is COC(=O)Cc1ccc(I)c(C#N)c1Br.
What is the InChIKey of methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate?
The InChIKey is UXTVFLLOLMWEBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrINO2/c1-15-9(14)4-6-2-3-8(12)7(5-13)10(6)11/h2-3H,4H2,1H3.
What are the key properties of methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate?
methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate has a molecular weight of 379.98 g/mol, XLogP of 2.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-bromo-3-cyano-4-iodophenyl)acetate is sourced from PubChem (CID 134634152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).