2-(iodomethylidene)cyclohexan-1-one

C7H9IO — CID 54114852

IUPAC2-(iodomethylidene)cyclohexan-1-one
SMILESO=C1CCCCC1=CI
InChIInChI=1S/C7H9IO/c8-5-6-3-1-2-4-7(6)9/h5H,1-4H2
InChIKeyNJQHDRGYCBWCQC-UHFFFAOYSA-N
MW236.05 g/mol
LogP2.45
Rot. Bonds

About 2-(iodomethylidene)cyclohexan-1-one

2-(iodomethylidene)cyclohexan-1-one (PubChem CID 54114852) has the molecular formula C7H9IO and a molecular weight of 236.05 g/mol. Its IUPAC name is 2-(iodomethylidene)cyclohexan-1-one.

Molecular Properties

Compound Name2-(iodomethylidene)cyclohexan-1-one
PubChem CID54114852
Molecular FormulaC7H9IO
Molecular Weight236.05 g/mol
Exact Mass235.97
IUPAC Name2-(iodomethylidene)cyclohexan-1-one
SMILESO=C1CCCCC1=CI
InChIInChI=1S/C7H9IO/c8-5-6-3-1-2-4-7(6)9/h5H,1-4H2
InChIKeyNJQHDRGYCBWCQC-UHFFFAOYSA-N
XLogP2.45
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.05
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-(iodomethylidene)cyclohexan-1-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(iodomethylidene)cyclohexan-1-one?
The IUPAC name of 2-(iodomethylidene)cyclohexan-1-one (CID 54114852) is 2-(iodomethylidene)cyclohexan-1-one.
What is the SMILES notation for 2-(iodomethylidene)cyclohexan-1-one?
The canonical SMILES for 2-(iodomethylidene)cyclohexan-1-one is O=C1CCCCC1=CI.
What is the InChIKey of 2-(iodomethylidene)cyclohexan-1-one?
The InChIKey is NJQHDRGYCBWCQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9IO/c8-5-6-3-1-2-4-7(6)9/h5H,1-4H2.
What are the key properties of 2-(iodomethylidene)cyclohexan-1-one?
2-(iodomethylidene)cyclohexan-1-one has a molecular weight of 236.05 g/mol, XLogP of 2.45, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(iodomethylidene)cyclohexan-1-one is sourced from PubChem (CID 54114852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).