3-(iodomethyl)cycloheptan-1-one

C8H13IO — CID 12564069

IUPAC3-(iodomethyl)cycloheptan-1-one
SMILESO=C1CCCCC(CI)C1
InChIInChI=1S/C8H13IO/c9-6-7-3-1-2-4-8(10)5-7/h7H,1-6H2
InChIKeyWFZPTHWGTRGTHW-UHFFFAOYSA-N
MW252.09 g/mol
LogP2.57
Rot. Bonds1

About 3-(iodomethyl)cycloheptan-1-one

3-(iodomethyl)cycloheptan-1-one (PubChem CID 12564069) has the molecular formula C8H13IO and a molecular weight of 252.09 g/mol. Its IUPAC name is 3-(iodomethyl)cycloheptan-1-one.

Molecular Properties

Compound Name3-(iodomethyl)cycloheptan-1-one
PubChem CID12564069
Molecular FormulaC8H13IO
Molecular Weight252.09 g/mol
Exact Mass252.00
IUPAC Name3-(iodomethyl)cycloheptan-1-one
SMILESO=C1CCCCC(CI)C1
InChIInChI=1S/C8H13IO/c9-6-7-3-1-2-4-8(10)5-7/h7H,1-6H2
InChIKeyWFZPTHWGTRGTHW-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'}

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Frequently Asked Questions

What is the IUPAC name of 3-(iodomethyl)cycloheptan-1-one?
The IUPAC name of 3-(iodomethyl)cycloheptan-1-one (CID 12564069) is 3-(iodomethyl)cycloheptan-1-one.
What is the SMILES notation for 3-(iodomethyl)cycloheptan-1-one?
The canonical SMILES for 3-(iodomethyl)cycloheptan-1-one is O=C1CCCCC(CI)C1.
What is the InChIKey of 3-(iodomethyl)cycloheptan-1-one?
The InChIKey is WFZPTHWGTRGTHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13IO/c9-6-7-3-1-2-4-8(10)5-7/h7H,1-6H2.
What are the key properties of 3-(iodomethyl)cycloheptan-1-one?
3-(iodomethyl)cycloheptan-1-one 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 3-(iodomethyl)cycloheptan-1-one is sourced from PubChem (CID 12564069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).