1-iodo-1-phenylpropan-2-one

C9H9IO — CID 11322912

IUPAC1-iodo-1-phenylpropan-2-one
SMILESCC(=O)C(I)c1ccccc1
InChIInChI=1S/C9H9IO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyQRGXTXNKKSFAON-UHFFFAOYSA-N
MW260.07 g/mol
LogP2.75
Rot. Bonds2

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

1-iodo-1-phenylpropan-2-one (PubChem CID 11322912) has the molecular formula C9H9IO and a molecular weight of 260.07 g/mol. Its IUPAC name is 1-iodo-1-phenylpropan-2-one.

Molecular Properties

Compound Name1-iodo-1-phenylpropan-2-one
PubChem CID11322912
Molecular FormulaC9H9IO
Molecular Weight260.07 g/mol
Exact Mass259.97
IUPAC Name1-iodo-1-phenylpropan-2-one
SMILESCC(=O)C(I)c1ccccc1
InChIInChI=1S/C9H9IO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3
InChIKeyQRGXTXNKKSFAON-UHFFFAOYSA-N
XLogP2.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.07
LogP ≤ 52.75
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

(2S)-2-iodo-2-phenylacetic acid
CID 142067651
2-[iodo(phenyl)methyl]prop-2-enoic acid
CID 20574614
dimethyl-(2-oxo-1-phenylpropyl)sulfanium
CID 58905989
5-methyl-3-phenylhex-4-en-2-one
CID 10559533
acetic acid;cumene
CID 172767405
(3R,4R)-3-methyl-4-phenylpentan-2-one
CID 13413213
(3S,4S)-3-methyl-4-phenylpentan-2-one
CID 13413211
(3R)-4-methyl-3-phenylpentan-2-one
CID 7018943
bis(3-phenylbutan-2-one);2-phenylpropanoic acid
CID 143307414
(3S,4S)-3,4-dihydroxy-4-phenylbutan-2-one
CID 101138777
1-chloro-1-phenylpropan-2-one;ethane
CID 143290485
3-oxo-2-phenylbutanoyl chloride
CID 141413709

Frequently Asked Questions

What is the IUPAC name of 1-iodo-1-phenylpropan-2-one?
The IUPAC name of 1-iodo-1-phenylpropan-2-one (CID 11322912) is 1-iodo-1-phenylpropan-2-one.
What is the SMILES notation for 1-iodo-1-phenylpropan-2-one?
The canonical SMILES for 1-iodo-1-phenylpropan-2-one is CC(=O)C(I)c1ccccc1.
What is the InChIKey of 1-iodo-1-phenylpropan-2-one?
The InChIKey is QRGXTXNKKSFAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9IO/c1-7(11)9(10)8-5-3-2-4-6-8/h2-6,9H,1H3.
What are the key properties of 1-iodo-1-phenylpropan-2-one?
1-iodo-1-phenylpropan-2-one has a molecular weight of 260.07 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-1-phenylpropan-2-one is sourced from PubChem (CID 11322912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).