methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate

C11H10Cl2O3 — CID 103354864

IUPACmethyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1ccccc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-10(7-5-3-4-6-8(7)12)11(13,16-10)9(14)15-2/h3-6H,1-2H3
InChIKeyKMQNGXJFANVYEP-UHFFFAOYSA-N
MW261.10 g/mol
LogP2.69
Rot. Bonds2

About methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate

methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate (PubChem CID 103354864) has the molecular formula C11H10Cl2O3 and a molecular weight of 261.10 g/mol. Its IUPAC name is methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate
PubChem CID103354864
Molecular FormulaC11H10Cl2O3
Molecular Weight261.10 g/mol
Exact Mass260.00
IUPAC Namemethyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(Cl)OC1(C)c1ccccc1Cl
InChIInChI=1S/C11H10Cl2O3/c1-10(7-5-3-4-6-8(7)12)11(13,16-10)9(14)15-2/h3-6H,1-2H3
InChIKeyKMQNGXJFANVYEP-UHFFFAOYSA-N
XLogP2.69
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.10
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

trans-methyl (1S,2S)-1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 71464945
methyl 2-chloro-3-(3-fluorophenyl)-3-methyloxirane-2-carboxylate
CID 103354878
ethyl 3-(2-chlorophenyl)-2-ethyl-3-methyloxirane-2-carboxylate
CID 79298144
methyl 3-(3-bromo-4-fluorophenyl)-2-chloro-3-methyloxirane-2-carboxylate
CID 103354937
methyl 3-(2,4-dichlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66436974
(E)-but-2-enedioic acid;methyl 1-(2-chlorophenyl)-2-(methylaminomethyl)cyclopropane-1-carboxylate
CID 70980846
(2S)-2-(2-chlorophenyl)-2-methyloxirane
CID 94591517
methyl 1-[4-(2-chlorophenyl)oxane-4-carbonyl]-4-phenylpiperidine-4-carboxylate
CID 86897389
methyl (1S,8R,10R,11S)-10-(2,6-dichlorophenyl)-1,8-diphenyl-12-oxa-9-azatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene-11-carboxylate
CID 11145694
methyl 3-(3-chlorophenyl)-2,3-dimethyloxirane-2-carboxylate
CID 66437174
methyl 2-ethyl-3-methyl-3-phenyloxirane-2-carboxylate
CID 14984831
dimethyl tetracyclo[6.6.3.02,7.09,14]heptadeca-2,4,6,9,11,13-hexaene-1,8-dicarboxylate
CID 102099332

Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate?
The IUPAC name of methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate (CID 103354864) is methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate is COC(=O)C1(Cl)OC1(C)c1ccccc1Cl.
What is the InChIKey of methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate?
The InChIKey is KMQNGXJFANVYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O3/c1-10(7-5-3-4-6-8(7)12)11(13,16-10)9(14)15-2/h3-6H,1-2H3.
What are the key properties of methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate?
methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate has a molecular weight of 261.10 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-3-(2-chlorophenyl)-3-methyloxirane-2-carboxylate is sourced from PubChem (CID 103354864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).