methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate

C11H10Cl2O4 — CID 86103389

IUPACmethyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl2O4/c1-15-6-4-3-5(7(12)8(6)13)9-10(17-9)11(14)16-2/h3-4,9-10H,1-2H3
InChIKeyWBIWLDMDZOHNRO-UHFFFAOYSA-N
MW277.10 g/mol
LogP2.61
Rot. Bonds3

About methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate

methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate (PubChem CID 86103389) has the molecular formula C11H10Cl2O4 and a molecular weight of 277.10 g/mol. Its IUPAC name is methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate
PubChem CID86103389
Molecular FormulaC11H10Cl2O4
Molecular Weight277.10 g/mol
Exact Mass276.00
IUPAC Namemethyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate
SMILESCOC(=O)C1OC1c1ccc(OC)c(Cl)c1Cl
InChIInChI=1S/C11H10Cl2O4/c1-15-6-4-3-5(7(12)8(6)13)9-10(17-9)11(14)16-2/h3-4,9-10H,1-2H3
InChIKeyWBIWLDMDZOHNRO-UHFFFAOYSA-N
XLogP2.61
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.10
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate?
The IUPAC name of methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate (CID 86103389) is methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate.
What is the SMILES notation for methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate?
The canonical SMILES for methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate is COC(=O)C1OC1c1ccc(OC)c(Cl)c1Cl.
What is the InChIKey of methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate?
The InChIKey is WBIWLDMDZOHNRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10Cl2O4/c1-15-6-4-3-5(7(12)8(6)13)9-10(17-9)11(14)16-2/h3-4,9-10H,1-2H3.
What are the key properties of methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate?
methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate has a molecular weight of 277.10 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dichloro-4-methoxyphenyl)oxirane-2-carboxylate is sourced from PubChem (CID 86103389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).