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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Related Compounds

methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
methyl 1-(2,4-dichlorophenyl)cyclopentane-1-carboxylate
CID 3454678
methyl 7-chloro-2-methyl-3,4-dihydro-1H-quinoline-2-carboxylate
CID 117193461
dimethyl 1-(2,4-dichlorophenyl)-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 14994874
methyl 1-(5-chloro-2-fluorophenyl)cyclopropane-1-carboxylate
CID 116964008
methyl 2-(2,5-dichloroanilino)-2-oxoacetate
CID 11543309
methyl 6-chloro-1-cyano-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 139467780
methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
CID 103354937
methyl (2R)-7-chloro-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 7170820
N-[1-(2,4-dichlorophenyl)cyclopropyl]-5-oxopyrrolidine-2-carboxamide
CID 110445238
1-(2,4-dichlorophenyl)-N-(2-methoxyethyl)cyclobutane-1-carboxamide
CID 110437487
dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489

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).