ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate

C11H17BrO3 — CID 141040381

IUPACethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)Br)CCCCC1
InChIInChI=1S/C11H17BrO3/c1-2-15-10(14)11(8-9(12)13)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyLLZLWNSMTSKJAT-UHFFFAOYSA-N
MW277.16 g/mol
LogP2.81
Rot. Bonds4

About ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate

ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate (PubChem CID 141040381) has the molecular formula C11H17BrO3 and a molecular weight of 277.16 g/mol. Its IUPAC name is ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
PubChem CID141040381
Molecular FormulaC11H17BrO3
Molecular Weight277.16 g/mol
Exact Mass276.04
IUPAC Nameethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate
SMILESCCOC(=O)C1(CC(=O)Br)CCCCC1
InChIInChI=1S/C11H17BrO3/c1-2-15-10(14)11(8-9(12)13)6-4-3-5-7-11/h2-8H2,1H3
InChIKeyLLZLWNSMTSKJAT-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.16
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate 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 ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate?
The IUPAC name of ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate (CID 141040381) is ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate?
The canonical SMILES for ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate is CCOC(=O)C1(CC(=O)Br)CCCCC1.
What is the InChIKey of ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate?
The InChIKey is LLZLWNSMTSKJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrO3/c1-2-15-10(14)11(8-9(12)13)6-4-3-5-7-11/h2-8H2,1H3.
What are the key properties of ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate?
ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate has a molecular weight of 277.16 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-bromo-2-oxoethyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 141040381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).