(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate

C10H8N2O5 — CID 50739417

IUPAC(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C10H8N2O5/c13-8-3-4-9(14)12(8)17-10(15)7-2-1-5-11(16)6-7/h1-2,5-6H,3-4H2
InChIKeyKGFXPTIVQOBCJS-UHFFFAOYSA-N
MW236.18 g/mol
LogP-0.46
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 50739417) has the molecular formula C10H8N2O5 and a molecular weight of 236.18 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID50739417
Molecular FormulaC10H8N2O5
Molecular Weight236.18 g/mol
Exact Mass236.04
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(ON1C(=O)CCC1=O)c1ccc[n+]([O-])c1
InChIInChI=1S/C10H8N2O5/c13-8-3-4-9(14)12(8)17-10(15)7-2-1-5-11(16)6-7/h1-2,5-6H,3-4H2
InChIKeyKGFXPTIVQOBCJS-UHFFFAOYSA-N
XLogP-0.46
TPSA90.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

[3-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]astatine
CID 15341491
(2,5-dioxopyrrolidin-1-yl) 3-(125I)iodobenzoate
CID 15597939
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
CID 71308877
(2,5-dioxopyrrolidin-1-yl) 4-(124I)iodobenzoate
CID 11110628
(2,5-dioxopyrrolidin-1-yl) 4-ethylbenzoate;ethane
CID 172600342
(2,5-dioxopyrrolidin-1-yl) 3H-benzimidazole-5-carboxylate
CID 101239642
bis(2,5-dioxopyrrolidin-1-yl) 5-iodobenzene-1,3-dicarboxylate
CID 146663056
2-methylpropyl 1-oxidopyridin-1-ium-3-carboxylate
CID 3345050
(2,5-dioxopyrrolidin-1-yl) 3-(diaminomethylideneamino)benzoate
CID 12925763
methyl 4-[4-(2,5-dioxopyrrolidin-1-yl)oxycarbonylphenyl]benzoate
CID 89390468
(2,5-dioxopyrrolidin-1-yl) 4-[2-(2,5-dioxopyrrolidin-1-yl)acetyl]benzoate
CID 170372063
(2,5-dioxopyrrolidin-1-yl) 4-(6-pyridin-2-yl-3-pyridinyl)benzoate
CID 102286988

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate (CID 50739417) is (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate is O=C(ON1C(=O)CCC1=O)c1ccc[n+]([O-])c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is KGFXPTIVQOBCJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O5/c13-8-3-4-9(14)12(8)17-10(15)7-2-1-5-11(16)6-7/h1-2,5-6H,3-4H2.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 236.18 g/mol, XLogP of -0.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 50739417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).