3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

C13H11Cl2NO4 — CID 140569768

IUPAC3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O
InChIInChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20)
InChIKeyCKLPRSXPUNZAOO-UHFFFAOYSA-N
MW316.14 g/mol
LogP2.14
Rot. Bonds4

About 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid

3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (PubChem CID 140569768) has the molecular formula C13H11Cl2NO4 and a molecular weight of 316.14 g/mol. Its IUPAC name is 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
PubChem CID140569768
Molecular FormulaC13H11Cl2NO4
Molecular Weight316.14 g/mol
Exact Mass315.01
IUPAC Name3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid
SMILESO=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O
InChIInChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20)
InChIKeyCKLPRSXPUNZAOO-UHFFFAOYSA-N
XLogP2.14
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The IUPAC name of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid (CID 140569768) is 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid.
What is the SMILES notation for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The canonical SMILES for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is O=C(O)C(Cc1cccc(Cl)c1Cl)N1C(=O)CCC1=O.
What is the InChIKey of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
The InChIKey is CKLPRSXPUNZAOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO4/c14-8-3-1-2-7(12(8)15)6-9(13(19)20)16-10(17)4-5-11(16)18/h1-3,9H,4-6H2,(H,19,20).
What are the key properties of 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid?
3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid has a molecular weight of 316.14 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dichlorophenyl)-2-(2,5-dioxopyrrolidin-1-yl)propanoic acid is sourced from PubChem (CID 140569768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).