methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate

C11H9ClO4 — CID 11673153

IUPACmethyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(Cl)cc2)CO1
InChIInChI=1S/C11H9ClO4/c1-15-10(14)11(6-16-11)9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyZJWLWJYMTGPGLW-UHFFFAOYSA-N
MW240.64 g/mol
LogP1.46
Rot. Bonds3

About methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate

methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate (PubChem CID 11673153) has the molecular formula C11H9ClO4 and a molecular weight of 240.64 g/mol. Its IUPAC name is methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
PubChem CID11673153
Molecular FormulaC11H9ClO4
Molecular Weight240.64 g/mol
Exact Mass240.02
IUPAC Namemethyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc(Cl)cc2)CO1
InChIInChI=1S/C11H9ClO4/c1-15-10(14)11(6-16-11)9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3
InChIKeyZJWLWJYMTGPGLW-UHFFFAOYSA-N
XLogP1.46
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 51.46
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'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate?
The IUPAC name of methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate (CID 11673153) is methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate is COC(=O)C1(C(=O)c2ccc(Cl)cc2)CO1.
What is the InChIKey of methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate?
The InChIKey is ZJWLWJYMTGPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO4/c1-15-10(14)11(6-16-11)9(13)7-2-4-8(12)5-3-7/h2-5H,6H2,1H3.
What are the key properties of methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate?
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate has a molecular weight of 240.64 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate is sourced from PubChem (CID 11673153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).