[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

C13H12Cl2N2O4 — CID 4074974

IUPAC[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c14-7-1-2-9(8(15)5-7)16-12(19)6-21-13(20)10-3-4-11(18)17-10/h1-2,5,10H,3-4,6H2,(H,16,19)(H,17,18)
InChIKeyAZKGKVRTHXIQDU-UHFFFAOYSA-N
MW331.16 g/mol
LogP1.75
Rot. Bonds4

About [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate

[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (PubChem CID 4074974) has the molecular formula C13H12Cl2N2O4 and a molecular weight of 331.16 g/mol. Its IUPAC name is [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
PubChem CID4074974
Molecular FormulaC13H12Cl2N2O4
Molecular Weight331.16 g/mol
Exact Mass330.02
IUPAC Name[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate
SMILESO=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C13H12Cl2N2O4/c14-7-1-2-9(8(15)5-7)16-12(19)6-21-13(20)10-3-4-11(18)17-10/h1-2,5,10H,3-4,6H2,(H,16,19)(H,17,18)
InChIKeyAZKGKVRTHXIQDU-UHFFFAOYSA-N
XLogP1.75
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The IUPAC name of [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate (CID 4074974) is [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is O=C(COC(=O)C1CCC(=O)N1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
The InChIKey is AZKGKVRTHXIQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O4/c14-7-1-2-9(8(15)5-7)16-12(19)6-21-13(20)10-3-4-11(18)17-10/h1-2,5,10H,3-4,6H2,(H,16,19)(H,17,18).
What are the key properties of [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate?
[2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate has a molecular weight of 331.16 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-dichloroanilino)-2-oxoethyl] 5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 4074974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).