2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone

C8H4BrCl2IO — CID 171006521

IUPAC2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone
SMILESO=C(CBr)c1c(I)ccc(Cl)c1Cl
InChIInChI=1S/C8H4BrCl2IO/c9-3-6(13)7-5(12)2-1-4(10)8(7)11/h1-2H,3H2
InChIKeyJZJSOBOBQHKBGM-UHFFFAOYSA-N
MW393.83 g/mol
LogP4.18
Rot. Bonds2

About 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone

2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone (PubChem CID 171006521) has the molecular formula C8H4BrCl2IO and a molecular weight of 393.83 g/mol. Its IUPAC name is 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone
PubChem CID171006521
Molecular FormulaC8H4BrCl2IO
Molecular Weight393.83 g/mol
Exact Mass391.79
IUPAC Name2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone
SMILESO=C(CBr)c1c(I)ccc(Cl)c1Cl
InChIInChI=1S/C8H4BrCl2IO/c9-3-6(13)7-5(12)2-1-4(10)8(7)11/h1-2H,3H2
InChIKeyJZJSOBOBQHKBGM-UHFFFAOYSA-N
XLogP4.18
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 ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(2,3,6-trichlorophenyl)ethanone
CID 82629678
2-bromo-1-(2,3-dichloro-6-methylphenyl)ethanone
CID 130822903
2-bromo-1-(2-bromo-6-iodo-3-methylphenyl)ethanone
CID 171033506
2-bromo-1-(3-bromo-6-chloro-2-methylphenyl)ethanone
CID 171032819
2-bromo-1-(2-bromo-3-chloro-6-fluorophenyl)ethanone
CID 122235406
1-(2-amino-6-bromo-3-chlorophenyl)-2-bromoethanone
CID 171012100
2-bromo-1-(2-bromo-3,4-dichlorophenyl)ethanone
CID 171004805
2-bromo-1-(3,4-dichloro-2-hydroxyphenyl)ethanone
CID 54857524
1-(3-amino-2-bromo-6-chlorophenyl)-2-bromoethanone
CID 171012372
2-bromo-1-(6-bromo-2-chloro-3-methylphenyl)ethanone
CID 171032827
2-bromo-3-chloro-6-iodobenzoic acid
CID 131588144
2-bromo-1-(2-chloro-4-iodo-6-methylphenyl)ethanone
CID 171004392

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone?
The IUPAC name of 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone (CID 171006521) is 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone is O=C(CBr)c1c(I)ccc(Cl)c1Cl.
What is the InChIKey of 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone?
The InChIKey is JZJSOBOBQHKBGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrCl2IO/c9-3-6(13)7-5(12)2-1-4(10)8(7)11/h1-2H,3H2.
What are the key properties of 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone?
2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone has a molecular weight of 393.83 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2,3-dichloro-6-iodophenyl)ethanone is sourced from PubChem (CID 171006521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).