2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

C9H11BrO3 — CID 87574246

IUPAC2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(Br)COC(=O)C1CC2OC2C1
InChIInChI=1S/C9H11BrO3/c1-5(10)4-12-9(11)6-2-7-8(3-6)13-7/h6-8H,1-4H2
InChIKeyAWYJGLSXDPQPLX-UHFFFAOYSA-N
MW247.09 g/mol
LogP1.62
Rot. Bonds3

About 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate

2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 87574246) has the molecular formula C9H11BrO3 and a molecular weight of 247.09 g/mol. Its IUPAC name is 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID87574246
Molecular FormulaC9H11BrO3
Molecular Weight247.09 g/mol
Exact Mass245.99
IUPAC Name2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(Br)COC(=O)C1CC2OC2C1
InChIInChI=1S/C9H11BrO3/c1-5(10)4-12-9(11)6-2-7-8(3-6)13-7/h6-8H,1-4H2
InChIKeyAWYJGLSXDPQPLX-UHFFFAOYSA-N
XLogP1.62
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.09
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 87574246) is 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is C=C(Br)COC(=O)C1CC2OC2C1.
What is the InChIKey of 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is AWYJGLSXDPQPLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO3/c1-5(10)4-12-9(11)6-2-7-8(3-6)13-7/h6-8H,1-4H2.
What are the key properties of 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 247.09 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 87574246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).