1-bromo-1-(2,4-diiodophenyl)propan-2-one

C9H7BrI2O — CID 130766612

IUPAC1-bromo-1-(2,4-diiodophenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(I)cc1I
InChIInChI=1S/C9H7BrI2O/c1-5(13)9(10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3
InChIKeyXASCNUUSDFBZDI-UHFFFAOYSA-N
MW464.87 g/mol
LogP3.92
Rot. Bonds2

About 1-bromo-1-(2,4-diiodophenyl)propan-2-one

1-bromo-1-(2,4-diiodophenyl)propan-2-one (PubChem CID 130766612) has the molecular formula C9H7BrI2O and a molecular weight of 464.87 g/mol. Its IUPAC name is 1-bromo-1-(2,4-diiodophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-1-(2,4-diiodophenyl)propan-2-one
PubChem CID130766612
Molecular FormulaC9H7BrI2O
Molecular Weight464.87 g/mol
Exact Mass463.78
IUPAC Name1-bromo-1-(2,4-diiodophenyl)propan-2-one
SMILESCC(=O)C(Br)c1ccc(I)cc1I
InChIInChI=1S/C9H7BrI2O/c1-5(13)9(10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3
InChIKeyXASCNUUSDFBZDI-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.87
LogP ≤ 53.92
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'}

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Related Compounds

1-bromo-1-(4-fluoro-2-iodophenyl)propan-2-one
CID 130869021
2-(1-bromo-2-oxopropyl)-5-iodobenzaldehyde
CID 130938193
1-bromo-1-(5-iodo-2-sulfanylphenyl)propan-2-one
CID 130971495
1-bromo-1-(4-ethoxy-2-iodophenyl)propan-2-one
CID 131480490
1-bromo-1-(2-iodo-4-nitrophenyl)propan-2-one
CID 131279922
1-bromo-1-[2-(bromomethyl)-5-iodophenyl]propan-2-one
CID 130940305
1-bromo-1-[5-iodo-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134616039
1-bromo-1-[5-(hydroxymethyl)-2-iodophenyl]propan-2-one
CID 131145021
1-(2-bromo-4-iodophenyl)-1-chloropropan-2-one
CID 130894281
3-bromo-4-(2-chloro-5-iodophenyl)pentan-2-one
CID 130499593
1-bromo-1-[3-(difluoromethyl)-4-iodophenyl]propan-2-one
CID 131491284
1-chloro-1-(4-iodo-2-methylphenyl)propan-2-one
CID 131034107

Frequently Asked Questions

What is the IUPAC name of 1-bromo-1-(2,4-diiodophenyl)propan-2-one?
The IUPAC name of 1-bromo-1-(2,4-diiodophenyl)propan-2-one (CID 130766612) is 1-bromo-1-(2,4-diiodophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-1-(2,4-diiodophenyl)propan-2-one?
The canonical SMILES for 1-bromo-1-(2,4-diiodophenyl)propan-2-one is CC(=O)C(Br)c1ccc(I)cc1I.
What is the InChIKey of 1-bromo-1-(2,4-diiodophenyl)propan-2-one?
The InChIKey is XASCNUUSDFBZDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrI2O/c1-5(13)9(10)7-3-2-6(11)4-8(7)12/h2-4,9H,1H3.
What are the key properties of 1-bromo-1-(2,4-diiodophenyl)propan-2-one?
1-bromo-1-(2,4-diiodophenyl)propan-2-one has a molecular weight of 464.87 g/mol, XLogP of 3.92, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-1-(2,4-diiodophenyl)propan-2-one is sourced from PubChem (CID 130766612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).