1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one

C9H8ClIO2 — CID 134357964

IUPAC1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
SMILESO=C(CC(O)I)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClIO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4,9,13H,5H2
InChIKeyLIEAFMUGIJQCSH-UHFFFAOYSA-N
MW310.52 g/mol
LogP2.67
Rot. Bonds3

About 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one

1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one (PubChem CID 134357964) has the molecular formula C9H8ClIO2 and a molecular weight of 310.52 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
PubChem CID134357964
Molecular FormulaC9H8ClIO2
Molecular Weight310.52 g/mol
Exact Mass309.93
IUPAC Name1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one
SMILESO=C(CC(O)I)c1ccc(Cl)cc1
InChIInChI=1S/C9H8ClIO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4,9,13H,5H2
InChIKeyLIEAFMUGIJQCSH-UHFFFAOYSA-N
XLogP2.67
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-4-(4-chlorophenyl)-2-methyl-4-oxobutanoate
CID 7010070
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650
1-(4-chlorophenyl)-3-hydroxy-4-pyridin-2-ylbutan-1-one
CID 25140866
1,3-bis(4-chlorophenyl)-5-(4-methylphenyl)pentane-1,5-dione
CID 66572947
1-(4-chlorophenyl)-3-methyl-4-trimethylsilylbutan-1-one
CID 101447397
2-amino-1-(4-chlorophenyl)ethanone;hydrochloride
CID 2798211
(2R)-1-(4-chlorophenyl)-2,4-diphenylbutane-1,4-dione
CID 135053959
(4-chlorobenzoyl)-trihydroxyphosphanium
CID 56622111
3-(4-chlorophenyl)-3-oxopropanal
CID 10442356
1-(4-chlorophenyl)-4,4-difluorobutane-1,3-dione
CID 15338013
(3S)-1-(4-chlorophenyl)-3-phenylhexane-1,5-dione
CID 46242276
(2S)-2-[2-[4-(4-chlorophenyl)phenyl]-2-oxoethyl]-4-methylpentanoic acid
CID 15389685

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one?
The IUPAC name of 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one (CID 134357964) is 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one.
What is the SMILES notation for 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one?
The canonical SMILES for 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one is O=C(CC(O)I)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one?
The InChIKey is LIEAFMUGIJQCSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClIO2/c10-7-3-1-6(2-4-7)8(12)5-9(11)13/h1-4,9,13H,5H2.
What are the key properties of 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one?
1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one has a molecular weight of 310.52 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-hydroxy-3-iodopropan-1-one is sourced from PubChem (CID 134357964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).