(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

C14H17N2O6+ — CID 11381302

IUPAC(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/C=[N+]2/CCCC2C(=O)O)CC(C(=O)O)N1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p+1
InChIKeyRJIIQBYZGJSODH-UHFFFAOYSA-O
MW309.30 g/mol
LogP-0.34
Rot. Bonds4

About (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid

(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (PubChem CID 11381302) has the molecular formula C14H17N2O6+ and a molecular weight of 309.30 g/mol. Its IUPAC name is (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
PubChem CID11381302
Molecular FormulaC14H17N2O6+
Molecular Weight309.30 g/mol
Exact Mass309.11
IUPAC Name(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid
SMILESO=C(O)C1=C/C(=C/C=[N+]2/CCCC2C(=O)O)CC(C(=O)O)N1
InChIInChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p+1
InChIKeyRJIIQBYZGJSODH-UHFFFAOYSA-O
XLogP-0.34
TPSA126.94 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.30
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The IUPAC name of (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid (CID 11381302) is (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The canonical SMILES for (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is O=C(O)C1=C/C(=C/C=[N+]2/CCCC2C(=O)O)CC(C(=O)O)N1.
What is the InChIKey of (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
The InChIKey is RJIIQBYZGJSODH-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H16N2O6/c17-12(18)9-6-8(7-10(15-9)13(19)20)3-5-16-4-1-2-11(16)14(21)22/h3,5-6,10-11H,1-2,4,7H2,(H3,17,18,19,20,21,22)/p+1.
What are the key properties of (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid?
(4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid has a molecular weight of 309.30 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[2-(2-carboxypyrrolidin-1-ium-1-ylidene)ethylidene]-2,3-dihydro-1H-pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 11381302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).