methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

C15H14Cl3NO3 — CID 12874474

IUPACmethyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cl)CC(=O)N(c2c(C)cccc2C)C1=C(Cl)Cl
InChIInChI=1S/C15H14Cl3NO3/c1-8-5-4-6-9(2)11(8)19-10(20)7-15(18,14(21)22-3)12(19)13(16)17/h4-6H,7H2,1-3H3
InChIKeyNQXXGBGHDXBWEX-UHFFFAOYSA-N
MW362.64 g/mol
LogP3.84
Rot. Bonds2

About methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate

methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 12874474) has the molecular formula C15H14Cl3NO3 and a molecular weight of 362.64 g/mol. Its IUPAC name is methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID12874474
Molecular FormulaC15H14Cl3NO3
Molecular Weight362.64 g/mol
Exact Mass361.00
IUPAC Namemethyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOC(=O)C1(Cl)CC(=O)N(c2c(C)cccc2C)C1=C(Cl)Cl
InChIInChI=1S/C15H14Cl3NO3/c1-8-5-4-6-9(2)11(8)19-10(20)7-15(18,14(21)22-3)12(19)13(16)17/h4-6H,7H2,1-3H3
InChIKeyNQXXGBGHDXBWEX-UHFFFAOYSA-N
XLogP3.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.64
LogP ≤ 53.84
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-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 12874474) is methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is COC(=O)C1(Cl)CC(=O)N(c2c(C)cccc2C)C1=C(Cl)Cl.
What is the InChIKey of methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is NQXXGBGHDXBWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl3NO3/c1-8-5-4-6-9(2)11(8)19-10(20)7-15(18,14(21)22-3)12(19)13(16)17/h4-6H,7H2,1-3H3.
What are the key properties of methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate?
methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 362.64 g/mol, XLogP of 3.84, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-(dichloromethylidene)-1-(2,6-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 12874474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).