[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

C12H10N2O4 — CID 2107017

IUPAC[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H10N2O4/c15-11(10-2-1-5-13-10)8-18-12(16)9-3-6-14(17)7-4-9/h1-7,13H,8H2
InChIKeyVUWVABXXTGNEKV-UHFFFAOYSA-N
MW246.22 g/mol
LogP0.69
Rot. Bonds4

About [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2107017) has the molecular formula C12H10N2O4 and a molecular weight of 246.22 g/mol. Its IUPAC name is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2107017
Molecular FormulaC12H10N2O4
Molecular Weight246.22 g/mol
Exact Mass246.06
IUPAC Name[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESO=C(OCC(=O)c1ccc[nH]1)c1cc[n+]([O-])cc1
InChIInChI=1S/C12H10N2O4/c15-11(10-2-1-5-13-10)8-18-12(16)9-3-6-14(17)7-4-9/h1-7,13H,8H2
InChIKeyVUWVABXXTGNEKV-UHFFFAOYSA-N
XLogP0.69
TPSA86.10 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.22
LogP ≤ 50.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate 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 [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2107017) is [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is O=C(OCC(=O)c1ccc[nH]1)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is VUWVABXXTGNEKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O4/c15-11(10-2-1-5-13-10)8-18-12(16)9-3-6-14(17)7-4-9/h1-7,13H,8H2.
What are the key properties of [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 246.22 g/mol, XLogP of 0.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1H-pyrrol-2-yl)ethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2107017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).