5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile

C15H9BrINO2 — CID 83146350

IUPAC5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H9BrINO2/c16-12-3-6-15(11(7-12)8-18)20-9-14(19)10-1-4-13(17)5-2-10/h1-7H,9H2
InChIKeyVRBMCUIPHDGFOR-UHFFFAOYSA-N
MW442.05 g/mol
LogP4.19
Rot. Bonds4

About 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile

5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile (PubChem CID 83146350) has the molecular formula C15H9BrINO2 and a molecular weight of 442.05 g/mol. Its IUPAC name is 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile.

Molecular Properties

Compound Name5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
PubChem CID83146350
Molecular FormulaC15H9BrINO2
Molecular Weight442.05 g/mol
Exact Mass440.89
IUPAC Name5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile
SMILESN#Cc1cc(Br)ccc1OCC(=O)c1ccc(I)cc1
InChIInChI=1S/C15H9BrINO2/c16-12-3-6-15(11(7-12)8-18)20-9-14(19)10-1-4-13(17)5-2-10/h1-7H,9H2
InChIKeyVRBMCUIPHDGFOR-UHFFFAOYSA-N
XLogP4.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.05
LogP ≤ 54.19
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

5-bromo-2-[2-(3,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136320
5-bromo-2-[2-(2,4-dimethylphenyl)-2-oxoethoxy]benzonitrile
CID 83136314
5-bromo-2-[2-(1-methylpyrrol-2-yl)-2-oxoethoxy]benzonitrile
CID 80602654
5-bromo-2-(2-chloroprop-2-enoxy)benzonitrile
CID 80602742
2-(4-bromo-2-cyanophenoxy)-5-iodobenzoic acid
CID 107732348
2-(4-bromo-2-cyanophenoxy)-N-propylacetamide
CID 80601766
5-bromo-2-(2-cyclohexyl-2-oxoethoxy)benzonitrile
CID 115776936
3-[2-(4-iodophenyl)-2-oxoethoxy]-5-methoxybenzonitrile
CID 103568020
4-[2-(4-bromophenyl)-2-oxoethoxy]-3-ethoxybenzonitrile
CID 7993336
2-(4-bromo-2-cyanophenoxy)-N-(2-methylbutan-2-yl)acetamide
CID 80604720
2-(2-chloro-4-methylphenoxy)-1-(4-iodophenyl)ethanone
CID 63568169
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 3316882

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile?
The IUPAC name of 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile (CID 83146350) is 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile.
What is the SMILES notation for 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile?
The canonical SMILES for 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile is N#Cc1cc(Br)ccc1OCC(=O)c1ccc(I)cc1.
What is the InChIKey of 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile?
The InChIKey is VRBMCUIPHDGFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrINO2/c16-12-3-6-15(11(7-12)8-18)20-9-14(19)10-1-4-13(17)5-2-10/h1-7H,9H2.
What are the key properties of 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile?
5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile has a molecular weight of 442.05 g/mol, XLogP of 4.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(4-iodophenyl)-2-oxoethoxy]benzonitrile is sourced from PubChem (CID 83146350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).