chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid

C21H23Cl3N4O9 — CID 158864513

IUPACchloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid
SMILESClC(Cl)Cl.O=C(Cc1cc[nH]c1)ON1C(=O)CCC1=O.O=C(O)Cc1cc[nH]c1.O=C1CCC(=O)N1O
InChIInChI=1S/C10H10N2O4.C6H7NO2.C4H5NO3.CHCl3/c13-8-1-2-9(14)12(8)16-10(15)5-7-3-4-11-6-7;8-6(9)3-5-1-2-7-4-5;6-3-1-2-4(7)5(3)8;2-1(3)4/h3-4,6,11H,1-2,5H2;1-2,4,7H,3H2,(H,8,9);8H,1-2H2;1H
InChIKeyJBBGISZDOUFXQF-UHFFFAOYSA-N
MW581.79 g/mol
LogP2.32
Rot. Bonds5

About chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid

chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid (PubChem CID 158864513) has the molecular formula C21H23Cl3N4O9 and a molecular weight of 581.79 g/mol. Its IUPAC name is chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid.

Molecular Properties

Compound Namechloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid
PubChem CID158864513
Molecular FormulaC21H23Cl3N4O9
Molecular Weight581.79 g/mol
Exact Mass580.05
IUPAC Namechloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid
SMILESClC(Cl)Cl.O=C(Cc1cc[nH]c1)ON1C(=O)CCC1=O.O=C(O)Cc1cc[nH]c1.O=C1CCC(=O)N1O
InChIInChI=1S/C10H10N2O4.C6H7NO2.C4H5NO3.CHCl3/c13-8-1-2-9(14)12(8)16-10(15)5-7-3-4-11-6-7;8-6(9)3-5-1-2-7-4-5;6-3-1-2-4(7)5(3)8;2-1(3)4/h3-4,6,11H,1-2,5H2;1-2,4,7H,3H2,(H,8,9);8H,1-2H2;1H
InChIKeyJBBGISZDOUFXQF-UHFFFAOYSA-N
XLogP2.32
TPSA190.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.79
LogP ≤ 52.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid?
The IUPAC name of chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid (CID 158864513) is chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid.
What is the SMILES notation for chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid?
The canonical SMILES for chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid is ClC(Cl)Cl.O=C(Cc1cc[nH]c1)ON1C(=O)CCC1=O.O=C(O)Cc1cc[nH]c1.O=C1CCC(=O)N1O.
What is the InChIKey of chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid?
The InChIKey is JBBGISZDOUFXQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4.C6H7NO2.C4H5NO3.CHCl3/c13-8-1-2-9(14)12(8)16-10(15)5-7-3-4-11-6-7;8-6(9)3-5-1-2-7-4-5;6-3-1-2-4(7)5(3)8;2-1(3)4/h3-4,6,11H,1-2,5H2;1-2,4,7H,3H2,(H,8,9);8H,1-2H2;1H.
What are the key properties of chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid?
chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid has a molecular weight of 581.79 g/mol, XLogP of 2.32, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for chloroform;(2,5-dioxopyrrolidin-1-yl) 2-(1H-pyrrol-3-yl)acetate;1-hydroxypyrrolidine-2,5-dione;2-(1H-pyrrol-3-yl)acetic acid is sourced from PubChem (CID 158864513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).