2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone

C16H13BrI2O2 — CID 159611000

IUPAC2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
SMILESCC(=O)c1ccc(I)cc1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C8H6BrIO.C8H7IO/c9-5-8(11)6-1-3-7(10)4-2-6;1-6(10)7-2-4-8(9)5-3-7/h1-4H,5H2;2-5H,1H3
InChIKeyMMROLQZURLGIPU-UHFFFAOYSA-N
MW570.99 g/mol
LogP5.36
Rot. Bonds3

About 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone

2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone (PubChem CID 159611000) has the molecular formula C16H13BrI2O2 and a molecular weight of 570.99 g/mol. Its IUPAC name is 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
PubChem CID159611000
Molecular FormulaC16H13BrI2O2
Molecular Weight570.99 g/mol
Exact Mass569.82
IUPAC Name2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone
SMILESCC(=O)c1ccc(I)cc1.O=C(CBr)c1ccc(I)cc1
InChIInChI=1S/C8H6BrIO.C8H7IO/c9-5-8(11)6-1-3-7(10)4-2-6;1-6(10)7-2-4-8(9)5-3-7/h1-4H,5H2;2-5H,1H3
InChIKeyMMROLQZURLGIPU-UHFFFAOYSA-N
XLogP5.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone (CID 159611000) is 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone is CC(=O)c1ccc(I)cc1.O=C(CBr)c1ccc(I)cc1.
What is the InChIKey of 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone?
The InChIKey is MMROLQZURLGIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrIO.C8H7IO/c9-5-8(11)6-1-3-7(10)4-2-6;1-6(10)7-2-4-8(9)5-3-7/h1-4H,5H2;2-5H,1H3.
What are the key properties of 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone?
2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone has a molecular weight of 570.99 g/mol, XLogP of 5.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-iodophenyl)ethanone;1-(4-iodophenyl)ethanone is sourced from PubChem (CID 159611000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).