1-(3-iodocyclohexyl)ethanone

C8H13IO — CID 12564078

IUPAC1-(3-iodocyclohexyl)ethanone
SMILESCC(=O)C1CCCC(I)C1
InChIInChI=1S/C8H13IO/c1-6(10)7-3-2-4-8(9)5-7/h7-8H,2-5H2,1H3
InChIKeyRIFVYNBHNSXWJF-UHFFFAOYSA-N
MW252.09 g/mol
LogP2.57
Rot. Bonds1

About 1-(3-iodocyclohexyl)ethanone

1-(3-iodocyclohexyl)ethanone (PubChem CID 12564078) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is 1-(3-iodocyclohexyl)ethanone.

Molecular Properties

Compound Name1-(3-iodocyclohexyl)ethanone
PubChem CID12564078
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name1-(3-iodocyclohexyl)ethanone
SMILESCC(=O)C1CCCC(I)C1
InChIInChI=1S/C8H13IO/c1-6(10)7-3-2-4-8(9)5-7/h7-8H,2-5H2,1H3
InChIKeyRIFVYNBHNSXWJF-UHFFFAOYSA-N
XLogP2.57
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.09
LogP ≤ 52.57
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'}

Analyze 1-(3-iodocyclohexyl)ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-acetylcyclohexane-1-carbonyl iodide
CID 146549703
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595
3-acetylcyclohexane-1-carbonitrile
CID 118513837
1-[(1S,3R)-3-propylcycloheptyl]ethanone
CID 165024764
N-(3-acetylcyclohexyl)-2-oxopropanamide
CID 22083263
1-[3-(2-methylpropyl)cyclohexyl]ethanone
CID 107430523
1-cyclopentylethanone;propane
CID 145026358
1-[(4E,8E)-cyclododeca-4,8-dien-1-yl]ethanone
CID 15875364
cis-(1R,3S)-3-iodocyclohexan-1-ol
CID 89192382
1-[(1R,3S)-3-aminocyclopentyl]ethanone
CID 59688992
1-[(1S,3R,4R)-3,4-dihydroxycyclohexyl]ethanone
CID 93498647

Frequently Asked Questions

What is the IUPAC name of 1-(3-iodocyclohexyl)ethanone?
The IUPAC name of 1-(3-iodocyclohexyl)ethanone (CID 12564078) is 1-(3-iodocyclohexyl)ethanone.
What is the SMILES notation for 1-(3-iodocyclohexyl)ethanone?
The canonical SMILES for 1-(3-iodocyclohexyl)ethanone is CC(=O)C1CCCC(I)C1.
What is the InChIKey of 1-(3-iodocyclohexyl)ethanone?
The InChIKey is RIFVYNBHNSXWJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO/c1-6(10)7-3-2-4-8(9)5-7/h7-8H,2-5H2,1H3.
What are the key properties of 1-(3-iodocyclohexyl)ethanone?
1-(3-iodocyclohexyl)ethanone has a molecular weight of 252.09 g/mol, XLogP of 2.57, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-iodocyclohexyl)ethanone is sourced from PubChem (CID 12564078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).