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

C12H14N2O6 — CID 139513216

IUPACbutanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
SMILESCCCC(=O)O.O=C1C=CC(=O)N1N1C(=O)CCC1=O
InChIInChI=1S/C8H6N2O4.C4H8O2/c11-5-1-2-6(12)9(5)10-7(13)3-4-8(10)14;1-2-3-4(5)6/h1-2H,3-4H2;2-3H2,1H3,(H,5,6)
InChIKeyPJORYWVELQWOTD-UHFFFAOYSA-N
MW282.25 g/mol
LogP-0.15
Rot. Bonds3

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

butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione (PubChem CID 139513216) has the molecular formula C12H14N2O6 and a molecular weight of 282.25 g/mol. Its IUPAC name is butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione.

Molecular Properties

Compound Namebutanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
PubChem CID139513216
Molecular FormulaC12H14N2O6
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Namebutanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
SMILESCCCC(=O)O.O=C1C=CC(=O)N1N1C(=O)CCC1=O
InChIInChI=1S/C8H6N2O4.C4H8O2/c11-5-1-2-6(12)9(5)10-7(13)3-4-8(10)14;1-2-3-4(5)6/h1-2H,3-4H2;2-3H2,1H3,(H,5,6)
InChIKeyPJORYWVELQWOTD-UHFFFAOYSA-N
XLogP-0.15
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 5-0.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Acetic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione
CID 69079401
1-(2,5-Dioxopyrrolidin-1-yl)pyrrole-2,5-dione;propanoic acid
CID 71114953
Acetic acid;pyrrole-2,5-dione;pyrrolidine-2,5-dione
CID 161464096
(2,5-Dioxopyrrol-1-yl) butanoate;1-hydroxypyrrolidine-2,5-dione
CID 175381082
N-(2,5-dioxopyrrolidin-1-yl)-N-(2,5-dioxopyrrol-1-yl)propanamide
CID 175692903

Frequently Asked Questions

What is the IUPAC name of butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The IUPAC name of butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione (CID 139513216) is butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione.
What is the SMILES notation for butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The canonical SMILES for butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione is CCCC(=O)O.O=C1C=CC(=O)N1N1C(=O)CCC1=O.
What is the InChIKey of butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
The InChIKey is PJORYWVELQWOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4.C4H8O2/c11-5-1-2-6(12)9(5)10-7(13)3-4-8(10)14;1-2-3-4(5)6/h1-2H,3-4H2;2-3H2,1H3,(H,5,6).
What are the key properties of butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione?
butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione has a molecular weight of 282.25 g/mol, XLogP of -0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoic acid;1-(2,5-dioxopyrrolidin-1-yl)pyrrole-2,5-dione is sourced from PubChem (CID 139513216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).