(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione

C12H14N2O6 — CID 139513214

IUPAC(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione
SMILESCCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C8H11NO4.C4H3NO2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11;6-3-1-2-4(7)5-3/h2-5H2,1H3;1-2H,(H,5,6,7)
InChIKeyUHHVFVWHKKSHEE-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.41
Rot. Bonds3

About (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione

(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione (PubChem CID 139513214) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione
PubChem CID139513214
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione
SMILESCCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1
InChIInChI=1S/C8H11NO4.C4H3NO2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11;6-3-1-2-4(7)5-3/h2-5H2,1H3;1-2H,(H,5,6,7)
InChIKeyUHHVFVWHKKSHEE-UHFFFAOYSA-N
XLogP-0.41
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-Hydroxypyrrolidine-2,5-dione;pyrrole-2,5-dione
CID 19989411
Pyrrole-2,5-dione;pyrrolidine-2,5-dione
CID 67242374
Azane;pyrrole-2,5-dione;pyrrolidine-2,5-dione
CID 69713789
(2,5-Dioxopyrrolidin-1-yl) acetate;pyrrole-2,5-dione
CID 87683063
(2,5-Dioxopyrrolidin-1-yl) propanoate;pyrrole-2,5-dione
CID 118571190
(2,5-Dioxopyrrolidin-1-yl) (2,5-dioxopyrrol-1-yl) carbonate
CID 134308868
(2,5-Dioxopyrrolidin-1-yl) acetate;ethane-1,2-diol;pyrrole-2,5-dione
CID 138557086
(2,5-Dioxopyrrolidin-1-yl) 2-methylpentanoate;pyrrole-2,5-dione
CID 143979128
1-Aminooxypyrrolidine-2,5-dione;1-methoxypyrrole-2,5-dione
CID 153336194
(2,5-dioxopyrrolidin-1-yl) acetate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide;methane
CID 158073829
Ethane;pyrrole-2,5-dione;pyrrolidine-2,5-dione
CID 159107221
(2,5-dioxopyrrolidin-1-yl) acetate;3-(2,5-dioxopyrrol-1-yl)-N-methylpropanamide
CID 161262417

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione (CID 139513214) is (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione is CCCC(=O)ON1C(=O)CCC1=O.O=C1C=CC(=O)N1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione?
The InChIKey is UHHVFVWHKKSHEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO4.C4H3NO2/c1-2-3-8(12)13-9-6(10)4-5-7(9)11;6-3-1-2-4(7)5-3/h2-5H2,1H3;1-2H,(H,5,6,7).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione?
(2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione has a molecular weight of 282.25 g/mol, XLogP of -0.41, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) butanoate;pyrrole-2,5-dione is sourced from PubChem (CID 139513214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).