2-(bromomethyl)cyclohex-2-en-1-one

C7H9BrO — CID 16719407

IUPAC2-(bromomethyl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1CBr
InChIInChI=1S/C7H9BrO/c8-5-6-3-1-2-4-7(6)9/h3H,1-2,4-5H2
InChIKeyCRSMHXMMJCWFMX-UHFFFAOYSA-N
MW189.05 g/mol
LogP2.06
Rot. Bonds1

About 2-(bromomethyl)cyclohex-2-en-1-one

2-(bromomethyl)cyclohex-2-en-1-one (PubChem CID 16719407) has the molecular formula C7H9BrO and a molecular weight of 189.05 g/mol. Its IUPAC name is 2-(bromomethyl)cyclohex-2-en-1-one.

Molecular Properties

Compound Name2-(bromomethyl)cyclohex-2-en-1-one
PubChem CID16719407
Molecular FormulaC7H9BrO
Molecular Weight189.05 g/mol
Exact Mass187.98
IUPAC Name2-(bromomethyl)cyclohex-2-en-1-one
SMILESO=C1CCCC=C1CBr
InChIInChI=1S/C7H9BrO/c8-5-6-3-1-2-4-7(6)9/h3H,1-2,4-5H2
InChIKeyCRSMHXMMJCWFMX-UHFFFAOYSA-N
XLogP2.06
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.05
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(bromomethyl)cyclohex-2-en-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-(bromomethyl)cyclohex-2-en-1-one?
The IUPAC name of 2-(bromomethyl)cyclohex-2-en-1-one (CID 16719407) is 2-(bromomethyl)cyclohex-2-en-1-one.
What is the SMILES notation for 2-(bromomethyl)cyclohex-2-en-1-one?
The canonical SMILES for 2-(bromomethyl)cyclohex-2-en-1-one is O=C1CCCC=C1CBr.
What is the InChIKey of 2-(bromomethyl)cyclohex-2-en-1-one?
The InChIKey is CRSMHXMMJCWFMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO/c8-5-6-3-1-2-4-7(6)9/h3H,1-2,4-5H2.
What are the key properties of 2-(bromomethyl)cyclohex-2-en-1-one?
2-(bromomethyl)cyclohex-2-en-1-one has a molecular weight of 189.05 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)cyclohex-2-en-1-one is sourced from PubChem (CID 16719407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).