ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

C9H9BrO3 — CID 118518877

IUPACethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CC1O2
InChIInChI=1S/C9H9BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h3-6H,2H2,1H3
InChIKeyFBEPVHVVYCZYJD-UHFFFAOYSA-N
MW245.07 g/mol
LogP1.54
Rot. Bonds2

About ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate

ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (PubChem CID 118518877) has the molecular formula C9H9BrO3 and a molecular weight of 245.07 g/mol. Its IUPAC name is ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
PubChem CID118518877
Molecular FormulaC9H9BrO3
Molecular Weight245.07 g/mol
Exact Mass243.97
IUPAC Nameethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate
SMILESCCOC(=O)C1=C(Br)C2C=CC1O2
InChIInChI=1S/C9H9BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h3-6H,2H2,1H3
InChIKeyFBEPVHVVYCZYJD-UHFFFAOYSA-N
XLogP1.54
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.07
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-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 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The IUPAC name of ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate (CID 118518877) is ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate.
What is the SMILES notation for ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The canonical SMILES for ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is CCOC(=O)C1=C(Br)C2C=CC1O2.
What is the InChIKey of ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
The InChIKey is FBEPVHVVYCZYJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrO3/c1-2-12-9(11)7-5-3-4-6(13-5)8(7)10/h3-6H,2H2,1H3.
What are the key properties of ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate?
ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate has a molecular weight of 245.07 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-bromo-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carboxylate is sourced from PubChem (CID 118518877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).