methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate

C12H12Cl2O3 — CID 66436974

IUPACmethyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-11(12(2,17-11)10(15)16-3)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3
InChIKeyCPAFGMMEOREFSB-UHFFFAOYSA-N
MW275.13 g/mol
LogP3.17
Rot. Bonds2

About methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate

methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate (PubChem CID 66436974) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
PubChem CID66436974
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Namemethyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1(C)c1ccc(Cl)cc1Cl
InChIInChI=1S/C12H12Cl2O3/c1-11(12(2,17-11)10(15)16-3)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3
InChIKeyCPAFGMMEOREFSB-UHFFFAOYSA-N
XLogP3.17
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.17
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 methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The IUPAC name of methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate (CID 66436974) is methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate is COC(=O)C1(C)OC1(C)c1ccc(Cl)cc1Cl.
What is the InChIKey of methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
The InChIKey is CPAFGMMEOREFSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-11(12(2,17-11)10(15)16-3)8-5-4-7(13)6-9(8)14/h4-6H,1-3H3.
What are the key properties of methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate?
methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate has a molecular weight of 275.13 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate is sourced from PubChem (CID 66436974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).