methyl 2-benzoyloxirane-2-carboxylate

C11H10O4 — CID 14685242

IUPACmethyl 2-benzoyloxirane-2-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccccc2)CO1
InChIInChI=1S/C11H10O4/c1-14-10(13)11(7-15-11)9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWUDOEGUKYOMTKY-UHFFFAOYSA-N
MW206.20 g/mol
LogP0.81
Rot. Bonds3

About methyl 2-benzoyloxirane-2-carboxylate

methyl 2-benzoyloxirane-2-carboxylate (PubChem CID 14685242) has the molecular formula C11H10O4 and a molecular weight of 206.20 g/mol. Its IUPAC name is methyl 2-benzoyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-benzoyloxirane-2-carboxylate
PubChem CID14685242
Molecular FormulaC11H10O4
Molecular Weight206.20 g/mol
Exact Mass206.06
IUPAC Namemethyl 2-benzoyloxirane-2-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccccc2)CO1
InChIInChI=1S/C11H10O4/c1-14-10(13)11(7-15-11)9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyWUDOEGUKYOMTKY-UHFFFAOYSA-N
XLogP0.81
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.20
LogP ≤ 50.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 2-benzoyloxirane-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 methyl 2-benzoyloxirane-2-carboxylate?
The IUPAC name of methyl 2-benzoyloxirane-2-carboxylate (CID 14685242) is methyl 2-benzoyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-benzoyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-benzoyloxirane-2-carboxylate is COC(=O)C1(C(=O)c2ccccc2)CO1.
What is the InChIKey of methyl 2-benzoyloxirane-2-carboxylate?
The InChIKey is WUDOEGUKYOMTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10O4/c1-14-10(13)11(7-15-11)9(12)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-benzoyloxirane-2-carboxylate?
methyl 2-benzoyloxirane-2-carboxylate has a molecular weight of 206.20 g/mol, XLogP of 0.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzoyloxirane-2-carboxylate is sourced from PubChem (CID 14685242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).