1-iodo-3-phenylpropan-2-one

C9H9IO — CID 11425437

IUPAC1-iodo-3-phenylpropan-2-one
SMILESO=C(CI)Cc1ccccc1
InChIInChI=1S/C9H9IO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWNDALCLCIASQKS-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.23
Rot. Bonds3

About 1-iodo-3-phenylpropan-2-one

1-iodo-3-phenylpropan-2-one (PubChem CID 11425437) has the molecular formula C9H9IO and a molecular weight of 260.07 g/mol. Its IUPAC name is 1-iodo-3-phenylpropan-2-one.

Molecular Properties

Compound Name1-iodo-3-phenylpropan-2-one
PubChem CID11425437
Molecular FormulaC9H9IO
Molecular Weight260.07 g/mol
Exact Mass259.97
IUPAC Name1-iodo-3-phenylpropan-2-one
SMILESO=C(CI)Cc1ccccc1
InChIInChI=1S/C9H9IO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2
InChIKeyWNDALCLCIASQKS-UHFFFAOYSA-N
XLogP2.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.23
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

1,3-diphenyl(213C)propan-2-one
CID 100945080
tetrakis(1,5-diphenylpentane-2,4-dione);zirconium(2+)
CID 18435295
ethane;1-hydroxy-3-phenylpropan-2-one
CID 91537381
2-phenylethanethioate;rubidium(1+)
CID 177366223
1-azido-3-phenylpropan-2-one
CID 14872260
2-phenylacetic acid;silver
CID 50912513
copper 2-phenylacetic acid
CID 54609410
2-phenylacetic acid;dihydrate
CID 168967514
tris(2-phenylacetic acid);rhodium
CID 11168112
1-phenylhexane-2,5-dione
CID 10035428
calcium;hydride;2-phenylacetic acid
CID 173132712
lithium 2-phenylacetate
CID 19205773

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3-phenylpropan-2-one?
The IUPAC name of 1-iodo-3-phenylpropan-2-one (CID 11425437) is 1-iodo-3-phenylpropan-2-one.
What is the SMILES notation for 1-iodo-3-phenylpropan-2-one?
The canonical SMILES for 1-iodo-3-phenylpropan-2-one is O=C(CI)Cc1ccccc1.
What is the InChIKey of 1-iodo-3-phenylpropan-2-one?
The InChIKey is WNDALCLCIASQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2.
What are the key properties of 1-iodo-3-phenylpropan-2-one?
1-iodo-3-phenylpropan-2-one has a molecular weight of 260.07 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3-phenylpropan-2-one is sourced from PubChem (CID 11425437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).