methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate

C13H9Cl4NO3 — CID 12874468

IUPACmethyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cl)CC(=O)N(c2ccc(Cl)cc2)C1=C(Cl)Cl
InChIInChI=1S/C13H9Cl4NO3/c1-21-12(20)13(17)6-9(19)18(10(13)11(15)16)8-4-2-7(14)3-5-8/h2-5H,6H2,1H3
InChIKeyUBSANYUBANQRBC-UHFFFAOYSA-N
MW369.03 g/mol
LogP3.87
Rot. Bonds2

About methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate

methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate (PubChem CID 12874468) has the molecular formula C13H9Cl4NO3 and a molecular weight of 369.03 g/mol. Its IUPAC name is methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate
PubChem CID12874468
Molecular FormulaC13H9Cl4NO3
Molecular Weight369.03 g/mol
Exact Mass366.93
IUPAC Namemethyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cl)CC(=O)N(c2ccc(Cl)cc2)C1=C(Cl)Cl
InChIInChI=1S/C13H9Cl4NO3/c1-21-12(20)13(17)6-9(19)18(10(13)11(15)16)8-4-2-7(14)3-5-8/h2-5H,6H2,1H3
InChIKeyUBSANYUBANQRBC-UHFFFAOYSA-N
XLogP3.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.03
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate (CID 12874468) is methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(Cl)CC(=O)N(c2ccc(Cl)cc2)C1=C(Cl)Cl.
What is the InChIKey of methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is UBSANYUBANQRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl4NO3/c1-21-12(20)13(17)6-9(19)18(10(13)11(15)16)8-4-2-7(14)3-5-8/h2-5H,6H2,1H3.
What are the key properties of methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate?
methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 369.03 g/mol, XLogP of 3.87, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-1-(4-chlorophenyl)-2-(dichloromethylidene)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 12874468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).