ethyl 2-bromocyclobutene-1-carboxylate

C7H9BrO2 — CID 54538492

IUPACethyl 2-bromocyclobutene-1-carboxylate
SMILESCCOC(=O)C1=C(Br)CC1
InChIInChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6(5)8/h2-4H2,1H3
InChIKeyZBLNLNPBYRAUOZ-UHFFFAOYSA-N
MW205.05 g/mol
LogP1.99
Rot. Bonds2

About ethyl 2-bromocyclobutene-1-carboxylate

ethyl 2-bromocyclobutene-1-carboxylate (PubChem CID 54538492) has the molecular formula C7H9BrO2 and a molecular weight of 205.05 g/mol. Its IUPAC name is ethyl 2-bromocyclobutene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-bromocyclobutene-1-carboxylate
PubChem CID54538492
Molecular FormulaC7H9BrO2
Molecular Weight205.05 g/mol
Exact Mass203.98
IUPAC Nameethyl 2-bromocyclobutene-1-carboxylate
SMILESCCOC(=O)C1=C(Br)CC1
InChIInChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6(5)8/h2-4H2,1H3
InChIKeyZBLNLNPBYRAUOZ-UHFFFAOYSA-N
XLogP1.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.05
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 2-bromocyclobutene-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 2-bromocyclobutene-1-carboxylate?
The IUPAC name of ethyl 2-bromocyclobutene-1-carboxylate (CID 54538492) is ethyl 2-bromocyclobutene-1-carboxylate.
What is the SMILES notation for ethyl 2-bromocyclobutene-1-carboxylate?
The canonical SMILES for ethyl 2-bromocyclobutene-1-carboxylate is CCOC(=O)C1=C(Br)CC1.
What is the InChIKey of ethyl 2-bromocyclobutene-1-carboxylate?
The InChIKey is ZBLNLNPBYRAUOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrO2/c1-2-10-7(9)5-3-4-6(5)8/h2-4H2,1H3.
What are the key properties of ethyl 2-bromocyclobutene-1-carboxylate?
ethyl 2-bromocyclobutene-1-carboxylate has a molecular weight of 205.05 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-bromocyclobutene-1-carboxylate is sourced from PubChem (CID 54538492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).