2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate

C11H15BrO2 — CID 121376417

IUPAC2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate
SMILESO=C(OCCBr)C1=CC2CCCCC12
InChIInChI=1S/C11H15BrO2/c12-5-6-14-11(13)10-7-8-3-1-2-4-9(8)10/h7-9H,1-6H2
InChIKeyGEYRNGNXMGQNAV-UHFFFAOYSA-N
MW259.14 g/mol
LogP2.67
Rot. Bonds3

About 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate

2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate (PubChem CID 121376417) has the molecular formula C11H15BrO2 and a molecular weight of 259.14 g/mol. Its IUPAC name is 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate.

Molecular Properties

Compound Name2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate
PubChem CID121376417
Molecular FormulaC11H15BrO2
Molecular Weight259.14 g/mol
Exact Mass258.03
IUPAC Name2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate
SMILESO=C(OCCBr)C1=CC2CCCCC12
InChIInChI=1S/C11H15BrO2/c12-5-6-14-11(13)10-7-8-3-1-2-4-9(8)10/h7-9H,1-6H2
InChIKeyGEYRNGNXMGQNAV-UHFFFAOYSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.14
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-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 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate?
The IUPAC name of 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate (CID 121376417) is 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate.
What is the SMILES notation for 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate?
The canonical SMILES for 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate is O=C(OCCBr)C1=CC2CCCCC12.
What is the InChIKey of 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate?
The InChIKey is GEYRNGNXMGQNAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrO2/c12-5-6-14-11(13)10-7-8-3-1-2-4-9(8)10/h7-9H,1-6H2.
What are the key properties of 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate?
2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate has a molecular weight of 259.14 g/mol, XLogP of 2.67, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethyl bicyclo[4.2.0]oct-7-ene-7-carboxylate is sourced from PubChem (CID 121376417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).