methyl 2-(bromomethyl)cyclopentene-1-carboxylate

C8H11BrO2 — CID 20642572

IUPACmethyl 2-(bromomethyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CBr)CCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)7-4-2-3-6(7)5-9/h2-5H2,1H3
InChIKeyIBCMLDLWWBBSFK-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.03
Rot. Bonds2

About methyl 2-(bromomethyl)cyclopentene-1-carboxylate

methyl 2-(bromomethyl)cyclopentene-1-carboxylate (PubChem CID 20642572) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is methyl 2-(bromomethyl)cyclopentene-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-(bromomethyl)cyclopentene-1-carboxylate
PubChem CID20642572
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Namemethyl 2-(bromomethyl)cyclopentene-1-carboxylate
SMILESCOC(=O)C1=C(CBr)CCC1
InChIInChI=1S/C8H11BrO2/c1-11-8(10)7-4-2-3-6(7)5-9/h2-5H2,1H3
InChIKeyIBCMLDLWWBBSFK-UHFFFAOYSA-N
XLogP2.03
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze methyl 2-(bromomethyl)cyclopentene-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 methyl 2-(bromomethyl)cyclopentene-1-carboxylate?
The IUPAC name of methyl 2-(bromomethyl)cyclopentene-1-carboxylate (CID 20642572) is methyl 2-(bromomethyl)cyclopentene-1-carboxylate.
What is the SMILES notation for methyl 2-(bromomethyl)cyclopentene-1-carboxylate?
The canonical SMILES for methyl 2-(bromomethyl)cyclopentene-1-carboxylate is COC(=O)C1=C(CBr)CCC1.
What is the InChIKey of methyl 2-(bromomethyl)cyclopentene-1-carboxylate?
The InChIKey is IBCMLDLWWBBSFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c1-11-8(10)7-4-2-3-6(7)5-9/h2-5H2,1H3.
What are the key properties of methyl 2-(bromomethyl)cyclopentene-1-carboxylate?
methyl 2-(bromomethyl)cyclopentene-1-carboxylate has a molecular weight of 219.08 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(bromomethyl)cyclopentene-1-carboxylate is sourced from PubChem (CID 20642572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).