methyl 3-(4-chlorophenyl)oxirane-2-carboxylate

C10H9ClO3 — CID 13327061

IUPACmethyl 3-(4-chlorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3
InChIKeyVSNXKSFFZDSGMY-UHFFFAOYSA-N
MW212.63 g/mol
LogP1.95
Rot. Bonds2

About methyl 3-(4-chlorophenyl)oxirane-2-carboxylate

methyl 3-(4-chlorophenyl)oxirane-2-carboxylate (PubChem CID 13327061) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is methyl 3-(4-chlorophenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-chlorophenyl)oxirane-2-carboxylate
PubChem CID13327061
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Namemethyl 3-(4-chlorophenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(Cl)cc1
InChIInChI=1S/C10H9ClO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3
InChIKeyVSNXKSFFZDSGMY-UHFFFAOYSA-N
XLogP1.95
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-(4-chlorophenyl)oxirane-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 3-(4-chlorophenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(4-chlorophenyl)oxirane-2-carboxylate (CID 13327061) is methyl 3-(4-chlorophenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(4-chlorophenyl)oxirane-2-carboxylate is COC(=O)C1OC1c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
The InChIKey is VSNXKSFFZDSGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c1-13-10(12)9-8(14-9)6-2-4-7(11)5-3-6/h2-5,8-9H,1H3.
What are the key properties of methyl 3-(4-chlorophenyl)oxirane-2-carboxylate?
methyl 3-(4-chlorophenyl)oxirane-2-carboxylate has a molecular weight of 212.63 g/mol, XLogP of 1.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-chlorophenyl)oxirane-2-carboxylate is sourced from PubChem (CID 13327061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).