3-acetylcyclohexane-1-carbonyl iodide

C9H13IO2 — CID 146549703

IUPAC3-acetylcyclohexane-1-carbonyl iodide
SMILESCC(=O)C1CCCC(C(=O)I)C1
InChIInChI=1S/C9H13IO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h7-8H,2-5H2,1H3
InChIKeyAQMLAJGWGGDKNR-UHFFFAOYSA-N
MW280.10 g/mol
LogP2.34
Rot. Bonds2

About 3-acetylcyclohexane-1-carbonyl iodide

3-acetylcyclohexane-1-carbonyl iodide (PubChem CID 146549703) has the molecular formula C9H13IO2 and a molecular weight of 280.10 g/mol. Its IUPAC name is 3-acetylcyclohexane-1-carbonyl iodide.

Molecular Properties

Compound Name3-acetylcyclohexane-1-carbonyl iodide
PubChem CID146549703
Molecular FormulaC9H13IO2
Molecular Weight280.10 g/mol
Exact Mass280.00
IUPAC Name3-acetylcyclohexane-1-carbonyl iodide
SMILESCC(=O)C1CCCC(C(=O)I)C1
InChIInChI=1S/C9H13IO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h7-8H,2-5H2,1H3
InChIKeyAQMLAJGWGGDKNR-UHFFFAOYSA-N
XLogP2.34
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.10
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-iodocyclohexyl)ethanone
CID 12564078
1-(3-acetylcyclohexyl)-2,2-dimethylpropan-1-one
CID 138498595
1-[(1S,3S)-3-aminocyclohexyl]ethanone
CID 98010319
cyclopentanecarbonyl iodide
CID 86141962
3-acetylcyclohexane-1-carbonitrile
CID 118513837
N-(3-acetylcyclohexyl)-2-oxopropanamide
CID 22083263
1-[3-(2-methylpropyl)cyclohexyl]ethanone
CID 107430523
1-cyclopentylethanone;propane
CID 145026358
1-[(1R,3Z)-cyclooct-3-en-1-yl]ethanone
CID 175990240
1-cyclooct-3-en-1-ylethanone
CID 66747175
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
cyclohexane-1,3-dicarboxylic acid;2-methylbut-2-ene
CID 70371264

Frequently Asked Questions

What is the IUPAC name of 3-acetylcyclohexane-1-carbonyl iodide?
The IUPAC name of 3-acetylcyclohexane-1-carbonyl iodide (CID 146549703) is 3-acetylcyclohexane-1-carbonyl iodide.
What is the SMILES notation for 3-acetylcyclohexane-1-carbonyl iodide?
The canonical SMILES for 3-acetylcyclohexane-1-carbonyl iodide is CC(=O)C1CCCC(C(=O)I)C1.
What is the InChIKey of 3-acetylcyclohexane-1-carbonyl iodide?
The InChIKey is AQMLAJGWGGDKNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13IO2/c1-6(11)7-3-2-4-8(5-7)9(10)12/h7-8H,2-5H2,1H3.
What are the key properties of 3-acetylcyclohexane-1-carbonyl iodide?
3-acetylcyclohexane-1-carbonyl iodide has a molecular weight of 280.10 g/mol, XLogP of 2.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetylcyclohexane-1-carbonyl iodide is sourced from PubChem (CID 146549703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).