(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

C11H11N2O7+ — CID 23506201

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=C(CCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C11H11N2O7/c14-7-1-2-8(15)12(7)6-5-11(18)20-13(19)9(16)3-4-10(13)17/h1-2,19H,3-6H2/q+1
InChIKeyKSINKTVEAZNKMN-UHFFFAOYSA-N
MW283.22 g/mol
LogP-1.19
Rot. Bonds4

About (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (PubChem CID 23506201) has the molecular formula C11H11N2O7+ and a molecular weight of 283.22 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
PubChem CID23506201
Molecular FormulaC11H11N2O7+
Molecular Weight283.22 g/mol
Exact Mass283.06
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate
SMILESO=C(CCN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C11H11N2O7/c14-7-1-2-8(15)12(7)6-5-11(18)20-13(19)9(16)3-4-10(13)17/h1-2,19H,3-6H2/q+1
InChIKeyKSINKTVEAZNKMN-UHFFFAOYSA-N
XLogP-1.19
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.22
LogP ≤ 5-1.19
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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Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate (CID 23506201) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate is O=C(CCN1C(=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) 3-(2,5-dioxopyrrol-1-yl)propanoate?
The InChIKey is KSINKTVEAZNKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N2O7/c14-7-1-2-8(15)12(7)6-5-11(18)20-13(19)9(16)3-4-10(13)17/h1-2,19H,3-6H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 3-(2,5-dioxopyrrol-1-yl)propanoate has a molecular weight of 283.22 g/mol, XLogP of -1.19, 4 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) 3-(2,5-dioxopyrrol-1-yl)propanoate is sourced from PubChem (CID 23506201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).