1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone

C8H4BrCl2IO — CID 171001060

IUPAC1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone
SMILESO=C(CCl)c1ccc(Cl)c(I)c1Br
InChIInChI=1S/C8H4BrCl2IO/c9-7-4(6(13)3-10)1-2-5(11)8(7)12/h1-2H,3H2
InChIKeyGLRNPSIMAMKPNX-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.13
Rot. Bonds2

About 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone

1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone (PubChem CID 171001060) has the molecular formula C8H4BrCl2IO and a molecular weight of 393.83 g/mol. Its IUPAC name is 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone
PubChem CID171001060
Molecular FormulaC8H4BrCl2IO
Molecular Weight393.83 g/mol
Exact Mass391.79
IUPAC Name1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone
SMILESO=C(CCl)c1ccc(Cl)c(I)c1Br
InChIInChI=1S/C8H4BrCl2IO/c9-7-4(6(13)3-10)1-2-5(11)8(7)12/h1-2H,3H2
InChIKeyGLRNPSIMAMKPNX-UHFFFAOYSA-N
XLogP4.13
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.83
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone?
The IUPAC name of 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone (CID 171001060) is 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone.
What is the SMILES notation for 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone?
The canonical SMILES for 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone is O=C(CCl)c1ccc(Cl)c(I)c1Br.
What is the InChIKey of 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone?
The InChIKey is GLRNPSIMAMKPNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2IO/c9-7-4(6(13)3-10)1-2-5(11)8(7)12/h1-2H,3H2.
What are the key properties of 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone?
1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone has a molecular weight of 393.83 g/mol, XLogP of 4.13, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chloro-3-iodophenyl)-2-chloroethanone is sourced from PubChem (CID 171001060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).