2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one

C9H7Br2IO — CID 118838052

IUPAC2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(I)cc1Br
InChIInChI=1S/C9H7Br2IO/c1-5(10)9(13)7-3-2-6(12)4-8(7)11/h2-5H,1H3
InChIKeyGXDLABSKSBCJDN-UHFFFAOYSA-N
MW417.87 g/mol
LogP4.02
Rot. Bonds2

About 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one

2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one (PubChem CID 118838052) has the molecular formula C9H7Br2IO and a molecular weight of 417.87 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
PubChem CID118838052
Molecular FormulaC9H7Br2IO
Molecular Weight417.87 g/mol
Exact Mass415.79
IUPAC Name2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc(I)cc1Br
InChIInChI=1S/C9H7Br2IO/c1-5(10)9(13)7-3-2-6(12)4-8(7)11/h2-5H,1H3
InChIKeyGXDLABSKSBCJDN-UHFFFAOYSA-N
XLogP4.02
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.87
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-bromopropanoyl)-5-iodobenzaldehyde
CID 130777837
2-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-1-one
CID 131091114
2-bromo-1-[5-iodo-2-(trifluoromethyl)phenyl]propan-1-one
CID 134638067
2-bromo-4-iodo-N-methylbenzamide
CID 155462102
2-[2-(2-bromopropanoyl)-4-iodophenyl]-2-hydroxyacetic acid
CID 134657453
2-bromo-1-[4-(chloromethyl)-2-iodophenyl]propan-1-one
CID 131091270
(2S)-2-bromo-1-(2,4-difluorophenyl)propan-1-one
CID 9106630
4-bromo-3-(2-bromopropanoyl)benzoic acid
CID 118845379
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
CID 130894281
azetidin-1-yl-(2-bromo-4-iodophenyl)methanone
CID 172647054
2-chloro-1-(2,4-diiodophenyl)propan-1-one
CID 131191419
2-bromo-N-(2-bromo-4-iodophenyl)-4-methylbenzamide
CID 114259017

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one (CID 118838052) is 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one is CC(Br)C(=O)c1ccc(I)cc1Br.
What is the InChIKey of 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one?
The InChIKey is GXDLABSKSBCJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2IO/c1-5(10)9(13)7-3-2-6(12)4-8(7)11/h2-5H,1H3.
What are the key properties of 2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one?
2-bromo-1-(2-bromo-4-iodophenyl)propan-1-one has a molecular weight of 417.87 g/mol, XLogP of 4.02, 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-bromo-4-iodophenyl)propan-1-one is sourced from PubChem (CID 118838052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).