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

C9H11ClO3 — CID 87575550

IUPAC2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(Cl)COC(=O)C1CC2OC2C1
InChIInChI=1S/C9H11ClO3/c1-5(10)4-12-9(11)6-2-7-8(3-6)13-7/h6-8H,1-4H2
InChIKeyPUAIXGXCVOVTNW-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.46
Rot. Bonds3

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

2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 87575550) has the molecular formula C9H11ClO3 and a molecular weight of 202.64 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID87575550
Molecular FormulaC9H11ClO3
Molecular Weight202.64 g/mol
Exact Mass202.04
IUPAC Name2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate
SMILESC=C(Cl)COC(=O)C1CC2OC2C1
InChIInChI=1S/C9H11ClO3/c1-5(10)4-12-9(11)6-2-7-8(3-6)13-7/h6-8H,1-4H2
InChIKeyPUAIXGXCVOVTNW-UHFFFAOYSA-N
XLogP1.46
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.46
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-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate (CID 87575550) is 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is C=C(Cl)COC(=O)C1CC2OC2C1.
What is the InChIKey of 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is PUAIXGXCVOVTNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClO3/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-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate?
2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 202.64 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 6-oxabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 87575550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).