1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one

C9H8BrIO2 — CID 86079871

IUPAC1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
SMILESCCC(=O)c1cc(Br)cc(I)c1O
InChIInChI=1S/C9H8BrIO2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
InChIKeyDYGNFOFWZNNUGU-UHFFFAOYSA-N
MW354.97 g/mol
LogP3.35
Rot. Bonds2

About 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one

1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one (PubChem CID 86079871) has the molecular formula C9H8BrIO2 and a molecular weight of 354.97 g/mol. Its IUPAC name is 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one.

Molecular Properties

Compound Name1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
PubChem CID86079871
Molecular FormulaC9H8BrIO2
Molecular Weight354.97 g/mol
Exact Mass353.88
IUPAC Name1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one
SMILESCCC(=O)c1cc(Br)cc(I)c1O
InChIInChI=1S/C9H8BrIO2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3
InChIKeyDYGNFOFWZNNUGU-UHFFFAOYSA-N
XLogP3.35
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.97
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-bromo-2-hydroxy-3-iodobenzoate
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1-[5-bromo-2-(bromomethyl)-3-fluorophenyl]propan-1-one
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1-[2-bromo-4-(4-bromophenyl)phenyl]propan-1-one
CID 174671177
3-amino-1-(5-bromo-2-hydroxy-3-methylphenyl)propan-1-one
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1-(5-amino-2-iodophenyl)propan-1-one
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CID 18919380

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one?
The IUPAC name of 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one (CID 86079871) is 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one.
What is the SMILES notation for 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one?
The canonical SMILES for 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one is CCC(=O)c1cc(Br)cc(I)c1O.
What is the InChIKey of 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one?
The InChIKey is DYGNFOFWZNNUGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrIO2/c1-2-8(12)6-3-5(10)4-7(11)9(6)13/h3-4,13H,2H2,1H3.
What are the key properties of 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one?
1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one has a molecular weight of 354.97 g/mol, XLogP of 3.35, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-2-hydroxy-3-iodophenyl)propan-1-one is sourced from PubChem (CID 86079871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).