1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone

C9H9IO2 — CID 171025847

IUPAC1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(I)c(O)c1
InChIInChI=1S/C9H9IO2/c1-5-3-7(6(2)11)4-8(12)9(5)10/h3-4,12H,1-2H3
InChIKeyMRBXJAZMGUMTDQ-UHFFFAOYSA-N
MW276.07 g/mol
LogP2.51
Rot. Bonds1

About 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone

1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone (PubChem CID 171025847) has the molecular formula C9H9IO2 and a molecular weight of 276.07 g/mol. Its IUPAC name is 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone
PubChem CID171025847
Molecular FormulaC9H9IO2
Molecular Weight276.07 g/mol
Exact Mass275.96
IUPAC Name1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone
SMILESCC(=O)c1cc(C)c(I)c(O)c1
InChIInChI=1S/C9H9IO2/c1-5-3-7(6(2)11)4-8(12)9(5)10/h3-4,12H,1-2H3
InChIKeyMRBXJAZMGUMTDQ-UHFFFAOYSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.07
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone?
The IUPAC name of 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone (CID 171025847) is 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone.
What is the SMILES notation for 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone?
The canonical SMILES for 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone is CC(=O)c1cc(C)c(I)c(O)c1.
What is the InChIKey of 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone?
The InChIKey is MRBXJAZMGUMTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO2/c1-5-3-7(6(2)11)4-8(12)9(5)10/h3-4,12H,1-2H3.
What are the key properties of 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone?
1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone has a molecular weight of 276.07 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-4-iodo-5-methylphenyl)ethanone is sourced from PubChem (CID 171025847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).