(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate

C12H13N2O7+ — CID 87930817

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C12H13N2O7/c15-8-3-4-9(16)13(8)7-1-2-12(19)21-14(20)10(17)5-6-11(14)18/h3-4,20H,1-2,5-7H2/q+1
InChIKeyKKUFFQLGPXUHLE-UHFFFAOYSA-N
MW297.24 g/mol
LogP-0.80
Rot. Bonds5

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 87930817) has the molecular formula C12H13N2O7+ and a molecular weight of 297.24 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID87930817
Molecular FormulaC12H13N2O7+
Molecular Weight297.24 g/mol
Exact Mass297.07
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESO=C(CCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C12H13N2O7/c15-8-3-4-9(16)13(8)7-1-2-12(19)21-14(20)10(17)5-6-11(14)18/h3-4,20H,1-2,5-7H2/q+1
InChIKeyKKUFFQLGPXUHLE-UHFFFAOYSA-N
XLogP-0.80
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.24
LogP ≤ 5-0.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2,5-dioxopyrrolidin-1-yl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 4620597
N-(gamma-Maleimidobutyryloxy)succinimide
CID 133440
Maleimidoacetic acid N-hydroxysuccinimide ester
CID 3299229
2,5-dioxopyrrolidin-1-yl 5-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)pentanoate
CID 10040074
(2,5-Dioxopyrrol-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 11821930
(2,5-Dioxopyrrolidin-1-yl) 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 19597164
(2,5-Dioxopyrrolidin-1-yl) 3-(2,5-dioxopyrrol-1-yl)butanoate
CID 20082949
1-[4-(2,5-Dioxopyrrolidin-1-yl)oxybutyl]pyrrole-2,5-dione
CID 21660856
(1-Hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 23506201
(2,5-Dioxopyrrolidin-1-yl) 2-(1-ethyl-2,5-dioxopyrrol-1-ium-1-yl)acetate
CID 59237936
(2,5-Dioxopyrrolidin-1-yl) (2,5-dioxopyrrol-1-yl)methyl carbonate
CID 59459663
(3-Methyl-2,5-dioxopyrrolidin-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 60036404

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 87930817) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate is O=C(CCCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O.
What is the InChIKey of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is KKUFFQLGPXUHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N2O7/c15-8-3-4-9(16)13(8)7-1-2-12(19)21-14(20)10(17)5-6-11(14)18/h3-4,20H,1-2,5-7H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 297.24 g/mol, XLogP of -0.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 87930817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).