oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C11H14O3 — CID 87747218

IUPACoxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1CO1)C1CC2C=CC1C2
InChIInChI=1S/C11H14O3/c12-11(14-6-9-5-13-9)10-4-7-1-2-8(10)3-7/h1-2,7-10H,3-6H2
InChIKeyYBCIDCSDCILTTE-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.14
Rot. Bonds3

About oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 87747218) has the molecular formula C11H14O3 and a molecular weight of 194.23 g/mol. Its IUPAC name is oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameoxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID87747218
Molecular FormulaC11H14O3
Molecular Weight194.23 g/mol
Exact Mass194.09
IUPAC Nameoxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C(OCC1CO1)C1CC2C=CC1C2
InChIInChI=1S/C11H14O3/c12-11(14-6-9-5-13-9)10-4-7-1-2-8(10)3-7/h1-2,7-10H,3-6H2
InChIKeyYBCIDCSDCILTTE-UHFFFAOYSA-N
XLogP1.14
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 87747218) is oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C(OCC1CO1)C1CC2C=CC1C2.
What is the InChIKey of oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is YBCIDCSDCILTTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O3/c12-11(14-6-9-5-13-9)10-4-7-1-2-8(10)3-7/h1-2,7-10H,3-6H2.
What are the key properties of oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 194.23 g/mol, XLogP of 1.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxiran-2-ylmethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 87747218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).