2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid

C14H16N2O4 — CID 10401218

IUPAC2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC1)c1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N2O4/c1-9(8-12(17)16-6-2-3-7-16)11-5-4-10(14(19)20)13(18)15-11/h4-5,8H,2-3,6-7H2,1H3,(H,15,18)(H,19,20)/b9-8+
InChIKeyDKWBHUXGSPTVRB-CMDGGOBGSA-N
MW276.29 g/mol
LogP1.10
Rot. Bonds3

About 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid

2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid (PubChem CID 10401218) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid
PubChem CID10401218
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid
SMILESC/C(=C\C(=O)N1CCCC1)c1ccc(C(=O)O)c(=O)[nH]1
InChIInChI=1S/C14H16N2O4/c1-9(8-12(17)16-6-2-3-7-16)11-5-4-10(14(19)20)13(18)15-11/h4-5,8H,2-3,6-7H2,1H3,(H,15,18)(H,19,20)/b9-8+
InChIKeyDKWBHUXGSPTVRB-CMDGGOBGSA-N
XLogP1.10
TPSA90.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid?
The IUPAC name of 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid (CID 10401218) is 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid.
What is the SMILES notation for 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid?
The canonical SMILES for 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid is C/C(=C\C(=O)N1CCCC1)c1ccc(C(=O)O)c(=O)[nH]1.
What is the InChIKey of 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid?
The InChIKey is DKWBHUXGSPTVRB-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-9(8-12(17)16-6-2-3-7-16)11-5-4-10(14(19)20)13(18)15-11/h4-5,8H,2-3,6-7H2,1H3,(H,15,18)(H,19,20)/b9-8+.
What are the key properties of 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid?
2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid has a molecular weight of 276.29 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-6-[(E)-4-oxo-4-pyrrolidin-1-ylbut-2-en-2-yl]-1H-pyridine-3-carboxylic acid is sourced from PubChem (CID 10401218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).