(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate

C10H8N2O4 — CID 71308877

IUPAC(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
SMILESO=C1CCC(=O)N1O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
InChIInChI=1S/C10H8N2O4/c13-8-3-4-9(14)12(8)16-10(15)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2/i1+1,2+1,5+1,6+1,7+1,10+1
InChIKeyCWBHSNGMXKJGSM-MCDWIBCPSA-N
MW226.14 g/mol
LogP0.30
Rot. Bonds2

About (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate

(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate (PubChem CID 71308877) has the molecular formula C10H8N2O4 and a molecular weight of 226.14 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
PubChem CID71308877
Molecular FormulaC10H8N2O4
Molecular Weight226.14 g/mol
Exact Mass226.07
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate
SMILESO=C1CCC(=O)N1O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1
InChIInChI=1S/C10H8N2O4/c13-8-3-4-9(14)12(8)16-10(15)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2/i1+1,2+1,5+1,6+1,7+1,10+1
InChIKeyCWBHSNGMXKJGSM-MCDWIBCPSA-N
XLogP0.30
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.14
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate (CID 71308877) is (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate is O=C1CCC(=O)N1O[13C](=O)[13c]1[13cH][13cH][13cH]n[13cH]1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate?
The InChIKey is CWBHSNGMXKJGSM-MCDWIBCPSA-N. The full InChI is InChI=1S/C10H8N2O4/c13-8-3-4-9(14)12(8)16-10(15)7-2-1-5-11-6-7/h1-2,5-6H,3-4H2/i1+1,2+1,5+1,6+1,7+1,10+1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (2,3,4,5,6-13C5)pyridine-3-carboxylate has a molecular weight of 226.14 g/mol, XLogP of 0.30, 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) (2,3,4,5,6-13C5)pyridine-3-carboxylate is sourced from PubChem (CID 71308877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).