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

C10H9N2O7+ — CID 87534301

IUPAC(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H9N2O7/c13-6-1-2-7(14)11(6)5-10(17)19-12(18)8(15)3-4-9(12)16/h1-2,18H,3-5H2/q+1
InChIKeySMJXQPNFLTZJNC-UHFFFAOYSA-N
MW269.19 g/mol
LogP-1.58
Rot. Bonds3

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

(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate (PubChem CID 87534301) has the molecular formula C10H9N2O7+ and a molecular weight of 269.19 g/mol. Its IUPAC name is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate.

Molecular Properties

Compound Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
PubChem CID87534301
Molecular FormulaC10H9N2O7+
Molecular Weight269.19 g/mol
Exact Mass269.04
IUPAC Name(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate
SMILESO=C(CN1C(=O)C=CC1=O)O[N+]1(O)C(=O)CCC1=O
InChIInChI=1S/C10H9N2O7/c13-6-1-2-7(14)11(6)5-10(17)19-12(18)8(15)3-4-9(12)16/h1-2,18H,3-5H2/q+1
InChIKeySMJXQPNFLTZJNC-UHFFFAOYSA-N
XLogP-1.58
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.19
LogP ≤ 5-1.58
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) 2-(2,5-dioxopyrrol-1-yl)acetate?
The IUPAC name of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate (CID 87534301) is (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate.
What is the SMILES notation for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate?
The canonical SMILES for (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate is O=C(CN1C(=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) 2-(2,5-dioxopyrrol-1-yl)acetate?
The InChIKey is SMJXQPNFLTZJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N2O7/c13-6-1-2-7(14)11(6)5-10(17)19-12(18)8(15)3-4-9(12)16/h1-2,18H,3-5H2/q+1.
What are the key properties of (1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate?
(1-hydroxy-2,5-dioxopyrrolidin-1-ium-1-yl) 2-(2,5-dioxopyrrol-1-yl)acetate has a molecular weight of 269.19 g/mol, XLogP of -1.58, 3 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) 2-(2,5-dioxopyrrol-1-yl)acetate is sourced from PubChem (CID 87534301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).